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CURRICULUM VITAE 2019

Prof. Gopalan Rajaraman 1

Personal profile:

Current Address: Permanent Address:

Department of Chemistry, 951, V. P. Koil Street,

Indian Institute of Technology Bombay, Thanjavur-613009,

Powai, Mumbai-400076, India. Tamilnadu, India.

Phone: +91-(0)22-2576-7183

Email address:[email protected], [email protected]

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Name: Gopalan RajaramanDate of Birth:03-04-1979Sex:MaleNationality:Indian.

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Education:

Doctor of Philosophy (Ph.D) in Chemistry (2001-2004). Department of Chemistry, The

University of Manchester, Manchester, U.K

Master of Science (M.Sc) in Chemistry (1999-2001) First class with distinction (76.1%)

from Department of Chemistry, Bharathidasan University, Trichirappalli, India.

Bachelor of Science (B.Sc) in Chemistry (1996-1999) First class with Distinction (86.68%)

from Rajah Serfoji Government College, Thanjavur, India.

Scientific Career:

Main goal of our research group is to understand the structure, properties and reactivity of metal

complexes/clusters possessing unpaired electrons (open-shell systems). The activity diverge

essentially into two components (i) studies on molecular nano magnets (ii) modelling reactivity of

metal mediated catalytic reactions (biomimic/enzymes). The research group comprising fourteen

students including post-docs, PhD students and graduate students who are engaged primarily in

these two aspects.

Scholarly interests:

Computational inorganic chemistry, magnetism and materials science, surface chemistry,

spectroscopy, reaction modelling in inorganic and bioinorganic chemistry, enzyme modelling,

QM/MM.

Publications:(See attached list)

Total of 205 publications (from 2003 to till date) in the leading academic journals, including.

Nature Commun.(2),Chem. Sci. (6),Proc. Nat. Acad. Sci. (1), Angew. Chem. Int. Ed.(10), J. Am.

Chem. Soc. (3), Chem. Commun. (14), Chem. Eur. J. (31), Adv. Mater. (1), Phys. Review. B. (1),

Dalton Trans. (36), Inorg. Chem. (43), Eur. J. Inorg. Chem. (6), J. Comp. Chem. (1). Chem. Phys.

Lett. (1), J. Phys. Org. Chem (1), Polyhedron (4), J. Mat. Chem (1), Chem. Cat. Chem. (1), J.

Phys. Chem. C (1), Phys. Chem. Chem. Phys (5), Rsc Adv. (3).Theo. Chem. Acc.(1),ZAAC (1),

Inorganics (1), Coord.Chem. Rev. (1), Theo. Chem. (1) , Nanoscale (1),Mater. Horiz. (1) ,Front

mailto:[email protected]:[email protected]



Chem.(1) ,and supper lattices, microst. (1) ,J. Org. Chem (1), J.Indian Chem. Soc. (1), Chem.

Asian J. (2), ACS Catal. (1), J. Chem. Sci. (1), Enrique Colacio inorg. Chem. Front (1) and Chem.

Eur. J. (1) and these are cited by ca. 5679 articles so far with an h-index of 43.

Academic years:

3rd December - 2018 – till now: Professor,Department of Chemistry, IIT Bombay.

September - 2014- November 2018: Associate professor, Department of Chemistry, IIT Bombay.

December 2009-Aug-2014: Assistant professor, Department of Chemistry, IIT-Bombay.

2007- 2009: Marie-Curie postdoctoral research: Prof. D. Gatteschi, Prof. R. Sessoli and Prof. A. Caneschi, University of Florence, Florence, Italy.

2005-2007: Postdoctoral research: Prof. P. Comba, University of Heidelberg, Heidelberg, Germany.

2001-2004: PhD, research project: Prof. R. E. P. Winpenny and Dr. E. J. L. McInness, University of Manchester, Manchester, U.K.

2000-2001: M.Sc. research project: Prof. P. Venuvanalingam, Bharathidasan University, Trichy, India.

1999: JNCASR Summer Research Fellowship: Prof. E. D. Jemmis, University of Hyderabad, India.

Summary Research highlights

Main goal of our research group is to understand the structure, properties and reactivity of

metal complexes/clusters possessing unpaired electrons (open-shell systems). The activity

diverge essentially into two components (i) studies on molecular nano magnets (ii) reaction

modelling for open shell transition metal mediated reactions. The research group comprising

fourteen students including post-docs, PhD students and graduate students are engaged

primarily in these two aspects. A list of projects which are completed/ongoing in our group is

listed below

A. Molecular Nano Magnets (MNMs)

[1]. Studies on mixed {3d-4f} MNMs: Our group is the first to report theoretical studies on {3d-4f} clusters whereby we have proposed a protocol to compute exchange and general

mechanism of coupling and have employed DFT for prediction and for developing

Magneto-structural correlations (Dalton Trans 2011, 2013, polyhedron 2013).

[2]. Studies on mixed {2p-4f} MNMs: Radical-4f complexes added another dimension to [3]. our research efforts. Our first report on {2p-4f} rationalize the strong coupling observed

and offers way to enhance the exchange interaction further. (Chem Comm 2012).

[4]. Studies on mixed {4f-4f} MNMs: Magnetic coupling in GdIII-GdIII dimers been reported by us along with the mechanism of coupling and magneto-correlations. Some clues into how

to enhance magneto-calorie effect (important for realization of molecular refrigerants) on

this class has been proposed (Polyhedron 2012).

[5]. Magnetic anisotropy and spin frustration in transition metal complexes: Using DFT

methods, we have shown that for a dinuclear Mn(III) possessing bis--alkoxo bridge,

strong



[6]. ferromagnetic exchange and anisotropy would not co-exist (Chem .Eur. J., 2012). Our studies on dinuclear {MnCu} dimer unfold the origin of positive zero-field splitting in this

unusual {MnCu} dinuclear complex possessing Jahn-Teller compressed Mn(III) ions

(Dalton Trans 2013) Besides our theoretical efforts on {Cr9} wheels lead to a new

understanding of spin frustration (PNAS, 2012).

[7]. Magneto-structural correlations: Magneto-structural correlations on several transition metal dimers have been developed and origin of magnetic coupling in this series has been

probed (Inorg. Chem., 2011)

B. Modelling Enzymes/Bio-mimic catalyst: Understanding the structure and reactivity

[1]. Mechanism of Fe-promoted catalysis: The FeIV=O and FeIV=NTs (nitrenes) are important intermediates in several catalytic reactions. Our recent efforts highlights how Fe

IV=NTs

could be a stronger oxidant than a known FeIV

=O complexes (Dalton Trans. 2012,

10430). Besides comparative oxidative abilities of FeIII

-OOH, FeIV

=O and FeV=O towards

ortho-hydroxylation of aromatic compounds haven undertaken and our studies reveal that

FeV=O is the oxidant in this chemistry (JACS, 2013).

[2]. Studies on Mn-oxo and Chromium-oxo complexes: Currently our group is exploring the mechanism of several reaction including oxygen activation and water splitting by these

two metal-oxo analogues.

[3]. Modelling Amine oxygenease (AurF): AurF is an enzyme which sequentically catalyzes the conversion of aminoarenes to nitroarenes. However the metal ion composition is not

unequivocally determined as three groups via different accumulated experimental data

claims that the composition is (i) di-iron (ii) di-manganse (iii) iron-manganese. We have

devised an energetics-spectroscopic approach to elucidate the metal ion composition and

our study unequivocally proves that the composition is di-iron in these enzymes. (PCCP,

2012)

List of projects guided aboard:

[1]. Under-graduate project: dissertation title “DFT studies on chromic wheels” by Mr. N.

Daniels. (2004)

[2]. Diplom-project dissertation title “EDA analysis on the copper(II) bispidine complexes”

by Mr. S. Wunderlich. (2006)

[3]. Diplom-project dissertation title “DFT studies on the mechanism of ortho-hydroxylation”

by Mr. T. Stork. (2006)

[4]. Diplom-project dissertation title “QM-MM studies on Blue copper Proteins” by Mr. C.

Haag. (2006).

[5]. Diplom-project dissertation title “Solvation effects on the mechanism of ortho-

hydroxylation” by Mr. S. Knoppe (2007)

[6]. Diplom-project dissertation title “Mechanism of ortho-hydroxylation: A DFT

exploration” by Mr. C. Rolli. (2007)

List of projects guided at IIT Bombay.

M.Sc projects completed

[1]. “DFT studies on magnetic exchange interactions in dinuclear {NiIIGdIII} and trinuclear



{NiIIGd

IIINi

II} complexes” by N. Tibrewal, 2010.

[2]. “Mechanistic study of Iron promoted ortho-hydroxylation of aromatic compounds” A.

Kaushik, 2011.

[3]. “Density functional theory studies on dinuclear {MnIIICuII} and tetranuclear {MnIII2CuII

2}

single molecule magnets” by B. Das, 2011.

[4]. “Magnetic properties of {Mn2Gd} and {Mn2Gd2} butterfly complexes – A

computational study”. P. Remya, 2011 (IRCC-Internship from Amrita Vishwa

Vidyapeetham).

[5]. “Mechanistic insights on the oxygen transfer reactions of manganese(III/IV)-oxo

complexes: A DFT exploration” by A. Raju , 2012

[6]. Computational studies on Enodhedral Fullrenes Gd@C82 and Gd@C79N as Magnetic

memories” by N. Yadav, 2012

[7]. “Mechanistic studies on the demethylation of DNA by iron-2-oxoglutarate-dependent

oxygenase protein” by A. Neema, 2012

[8]. “Computational Approach to New Generation Molecular Nano Magnets” by Aparna G.

Nair, (IRCC-Internship from Amrita Vishwa Vidyapeetham). 2012

[9]. “Double exchange in mixed valance complexes” by Soumen Ghosh, 2013

[10]. “Mechanism of catalytic reaction by dinuclear Chromium pincer complex” Sayan

Ghosh, 2013

[11]. “ Probing the exchange coupling in {Cu-Re} Pairs” by V. Archana ((IRCC-Internship

from Amrita Vishwa Vidyapeetham). 2013

[12]. “DFT studies on mechanism of Fe-nitrene mediated C-H activation reactions” by Prashi

Badkur, 2014.

[13]. “Mechanistic studies of methane activation by dinuclear highvalent iron-oxo complexes”

Asmita Singha, 2014.

[14]. “DFT studies on mechanism of Fe(IV)-Oxo mediated catalytic transformations” by Pooja

Agarwal, Completed 2015.

[15]. “Mechanism of Magnetic coupling in Anisotropyic {LnCu} complexes”by Faizan

Ahamad, Completed 2015.

[16]. “Computational studies on nanomagnets” by Rahul Sehgal,Completed 2015

[17]. “Exploring Single molecule toroics in lanthanide clusters” by Mehak priya, Completed

2016.

[18]. “Calculation of ZFS of transition metal clusters” by Movva Parishudda Babu,

Completed 2016.

[19]. "Computational studies on lanthanide SIMs" by Shwetali SinkarCompleted by 2017

[20]. "Computational exploration of reaction mechanism of metal mediated catalytic

reactions" by Soumak ghoshCompleted by 2017

[21]. “Mechanistic study of C-H bond amination by Iron(III) iminyl complex: A DFT

Investigation” by Sanket Nayak Completed by 2017.

[22]. “Single Ion Magnets Using Lanthanides and Transition Metals” by Radhika Gupta. Completed by 2018.

[23]. “Control of Magnetic Anisotropy through an External Electric Field”by Sahil Dhingra. Completed by 2018.



[24]. “Mechanistic study of C-H bond activation by Iron(II)-Nitroxido complexes: A DFT investigation” byPrateeti Hazarika.

[25]. “Nucleophilic deformylation reaction by copper superoxide complex: A computational investigation”by Md Ashraful Islam

[26]. “Theoretical Studies on the Electronic Structure, Bonding and Reactivity of MnIV-Hydroperoxo Complexes.” by Shivani Choudhary.

[27]. “Understaing the Nucleophilic reactivity of Dinuclear ( CuNiO2 ) complex.” by Gurjot Singh.

[28]. “Understanding the magnetic properties of Mn6Cr cluster in HOPG surface.”byRajdeep Paul.

[29]. “ Probing the Mechanism of formation of Fe(V)=O species.”by Shruti Moorthy. [30]. “Effect of oriented external electric field on the reactivity of high valent Metal Oxo

Species.” by Sourav Mondal.

[31]. “Photoredox Catalysis by Luminescent Ce(III) complexes.” by Shivam Sawant. [32]. “Process Automation in study of Spin Vibronic Coupling in Molecular Magnets.” by

Anindya Bakshi.

[33]. “ Ab initio and DFT Investigation of 4d-Single Ion Magnets.” By Kunal Meshram.

Ph.D. Completed

[1]. “Computational approach to {3d-4f} Molecular Nano Magnets” by S. K Singh since July 2009.

[2]. “Mechanistic aspects of non-heme iron catalysed reactions” by A. Ansari since January 2010.

[3]. “Studies on {3d-4f} complexes” by T. Rajeshkumar, Since January, 2012. [4]. “Density functional studies on Lanthanide-radical interactions” by T. Gupta since July

2010.

[5]. “New generation molecular magnets: Experiments and theory” by K R. Vignesh January, 2012.Under IITB-Monash program jointly with Prof. K. S. Murray of Monash

University.

[6]. “Development of Hybrid Inorganic-Organic thin films using Atomic and Molecular Layer Deposition” by D. Chowdhury. Jointly withProf. S. Sarkar, IIT-Bombay.

[7]. “Studies on transition metal-radical interactions”by S. Tiwary, sinceJanuary, 2012. [8]. “Manganese mediated catalytic reactions” by B. Pandey, since January, 2012. [9]. “Molecular magents based on metallofullerenes” by M. K Singh since Jan, 2013.

Ph.D. projects ongoing

[1]. “Diiron-oxo intermediates in catalytic C-H activation” by M. Ansari, since July, 2013 (Integrated MSc-PhD)

[2]. “Modelling atomistic structure of Molecular Magnets on Au(111) surface” by Rizwan Nabi, since July 2014.

[3]. "Modelling Magnetic Anisotropy using Ab initio calculations" by Arup Sarkar,since July 2015.

[4]. "Modelling Metal mediate catalytic reactions using computational approach" by Ravi Kumar, since July 2015.

[5]. “Modelling of metal meditaed enzymatic reactions” by Asmita Sen, since July 2016. [6]. “Understanding the lanthanide based molecular magnets by EPR and Computational

Methods” by Abinash Swain since July 2016.



[7]. “Modelling of Actinide based molecular magnets” by Sourav Dey since July 2016. [8]. “Modelling magnetic properties of Metal Organic Frameworks in their gas

adsorption/storage applications” by Reshma Jose.

[9]. “ Modeling of oxidation of water using high valent oxo iron species.” By Sunita Sharmasince July 2018.

[10]. “Modelling Spintronics Devices” By Rupesh Tiwarisince July 2018. [11]. “Modelling photomagnetism using DFT and ab-initio Methods.” By Tanu Sharma since

July 2018.

[12]. “Synthesis and computational studies of 3d-4f assembly of the complex.” By Deepanshu Chauhan since July 2019.

[13]. “Theoretical Studies on manganese oxo high valent catalytic mediated reactions.” By Nettem Chandra Sekhar since January 2020.

[14]. “Modelling reactions using DFT and ab-initio methods”. By Purva since January 2020.

Postdoctoral fellows Completed:

[1]. “Computational approach to metal mediated catalytic reactions by high valant iron/manganese oxo complexes ” by Dr. M. Jaccob, Institute postdoctoral fellow since

April, 2010 till April, 2011 (Currently faculty at Loyola college, Chennai)

[2]. “Computational studies on AurF enzymes and related magnetic interactions” by Dr. Prabha Jayapal, research associate since July, 2010. (DST-Fast track fellow).

[3]. “Computational studies on Methane monooxygenase enzyme” by Dr. Nidhi Vyas, DST fast-track fellow since May, 2012.

[4]. “Modelling lanthanide based molecular magnets” Dr. Velmurugan, Institute postdoctoral fellow.

Teaching:

CH-578 Topics in Inorganic Chemistry - A new course on advances in Molecular Magnetism has been developed and taught for postgraduate and PhD students. (In Jan-

2010, Jan-2011, Jan-2012 and Jan-2013)

CH-827 Group theory and Molecular orbital theory of Inorganic complexes taught for PhD students (In July 2010, July 2011, July 2012 and July 2013).

CH-437 Transition metal Chemistry (Jan 2014, Jan 2015)

CH-105 - First year undergraduate students, general Chemistry (July- 2014, July-2015, July-2016; July-2016 IIT-Goa)

CH-002 – Inorganic Chemistry (July – 2016)

CH-224 – Advance Co-ordination Chemistry (July – 2016)

CH-224 – Advance Co-ordination Chemistry (January – 2019)

Other courses taught:

CH-117L - Chemistry lab for undergraduate students (IIT-B & IIT-Goa)

CH-103T – Tutorial for undergraduate Chemistry course CH-103



CH-105T - Tutorial for undergraduate Chemistry course CH-105

CH-831L- Advance Laboratory Techniques course (July 2015, July 2016)

CH-105T- Tutorial for undergraduate Chemistry course.

CH-117L- Chemistry lab for undergraduate students. (January 2020).

Research stay:

Dr. J. McGrady, Department of Chemistry, University of York, York, U.K. (Jan 2003).

Prof. S. Alvarez/E. Ruiz, Department of Chemistry, The University of Barcelona, Barcelona, Spain. (March 2003 -April 2003) Funded by European commission

“Improving Human Potential” fellowship.

Université Pierre et Marie Curie (UPMC), Paris, France (June 2016), for one month as a

Visiting Professor.

Humboldt re-visit University of Heidelberg, Germany, May-July, 2018.

Collaborators:

Dr. E. K. Brechin, School of Chemistry, University of Edinburgh, Edinburgh, UK.

Prof. K. Muray, Department of Chemistry, Monash University, Australia.

Prof. M. Murrie, University of Glasgow, UK.

Prof. E. Colacio, University of Granada, Spain.

Prof. V. Chandrasekhar, IIT-Kanpur, India.

Profs. S. Maheswaran/R. Murugavel, IIT Bombay.

Invited Talks:

In the department of chemistry, The University of Barcelona, Barcelona, Spain. (8 April

2003).

In the EURESCO conference on New Theoretical and Spectroscopical Approaches to

Inorganic Chemistry problems, San Feliu, Spain, 8th

September, 2004. (Flash

presentation)

In the department of chemistry, Bharathidasan University, Trichy, India. (3rd December

2004)

In the department of chemistry, Rajah Serfoji Government College, Thanjavur, India.

(January, 2005)

In the department of chemistry, University of Heidelberg, Germany. (14th July 2006,

seminar SFB 623)

In the department of chemistry, Bharathidasan University, Trichy, India. (8th June 2007)

In the department of chemistry, Indian Institute of Technology Madras, Chennai, India. (9th

July 2007)

In the Theoretical chemistry symposium, Bangalore, 2009

In New Horizons in Chemistry, IIT-Bombay October, 2011

In Asian Coordination Chemistry Conference, New Delhi, October, 2011.

http://www.topuniversities.com/universities/universit%C3%A9-pierre-et-marie-curie-upmchttp://www.topuniversities.com/universities/universit%C3%A9-pierre-et-marie-curie-upmc



In IEEE – International Conference on Advances in Engineering, Science and

Management (IEEE-ICAESM, 2012), Nagapatinam, March, 2012.

Young Investigator award lecture, IIT-Bombay, 10th August, 2012.

New direction in chemical sciences, New Delhi, December 7-9, 2012.

Theoretical chemistry symposium, IIT-Guwhati, December, 2012.

Department of Chemistry, University of Melbourne, Australia, 14th January, 2013.

Nanoscience and Nanometerials, JNU, Delhi, March, 2013.

Modelling Chemical and Biological (Re)activity, 26th Feb – 1st March, 2013.

INSA, 25th April, 2013

LAVASA, February 14-15, 2013

Symposium on MODERN TRENDS IN INORGANIC CHEMISTRY - XV December 13-16,

2013, IIT-Roorkee

School of Chemistry, Bharathidasan University, Jan 21, 2013.

AsCA’13, Hong Kong, 7-10 December 2013.

Indo-French Symposium on Functional Metal-Organics: Applications in Materials and

Catalysis, NISER, Bhubaneswar, February 24-26, 2014

Department of Chemistry, Monash University, Australia, 17, June 2014.

The 41st International Conference on Coordination Chemistry (ICCC41), Singapore, 21 -

25 July 2014.

Indian Institute of Technology, Mumbai, 5th August 2014

Indo-German Conference on “Bioinspired Chemistry (IGCBIC-2014)” Banglore, India,

September 10-12, 2014

7th Asian Biological Inorganic Chemistry Conference (AsBIC7), Crown Plaza, Gold Coast,

Australia, 30th

November - 5th

December 2014.

Centre of Theoretical Studies, IITkharagpur, 22nd January 2015,

Nano India 2015, Thanjavur, January 29-30, 2015

MCBR4, University of Heidelberg, Germany,17 February - 22 February, 2015.

Chemical Frontiers, Goa, 2015

Workshop on Electronic Structure of Coordination Complexes (WESCC), 16 th to 18 th

May, 2016.

8th Asian Biological Inorganic Chemistry Conference held in Auckland, New Zealand,

December 4-9, 2016.

“Theoretical Chemistry Symposium 2016 (TCS-2016)”,Hyderabad, India, 14th–17th December 2016.

Invited to Osaka University Japan for a period of 10 days under (Nov-24 to Dec. 3, 2016)

Sakura Science Program (SSP) where talk onwere delivered in SSP Seminar.

International Conference on Material Sciences (SCICON' 16), Dec 19 -21, 2016, Amrita

University, Coimbatore.

5th Symposium on Advanced Biological Inorganic Chemistry (SABIC 2017), 7th-11th, January 2017, The Stadel, Vivekananda Yuba Bharati Krirangan, Salt Lake, Kolkata, West

Bengal.

Recent Advances in Many-Electron Theory (RAMET)-2017, Goa, Feb 9-12, 2017.



5th –Modeling of Chemical and Biological (Re)Activity, Feb 18th – 21st, 2017, Chennai,

India

UGC Sponsored International Seminar on 22nd February 2017, Department of Chemistry,

Loyola College, Chennai.

Aarhus University, Denmark, 23 June 2017 - 01 July, 2017.

World Association of Theoretical and Computational Chemists (WATOC 2017), 27 August

- 1 September 2017 in Munich, Germany.

University of Hyderabad, 26 July 2017

University of Mumbai, 11th November 2017.

CCBM, 29-30th, Nov.2017 IIIT, Hyderabad.

National Institute of Technology Calicut, CalicutKerala, 6th December, 2017.

The Eighth Asia Pacific Conference on Theoretical and Computational

Chemistry(APCTCC8),Indian Institute of Technology Bombay, Mumbai during December

15-17, 2017.

DST-SERB sponsored workshop on“Challenges and Advances in Computational

Chemistry CACCh-2018”Department of Chemistry, Sathyabama University, Chennai,08-

January to 12-January 2018

FIC-II 8th-9th , March 2018, Department of Chemistry, IACS, Kolkata.

IISER-Mohali Indo-German Meeting on Heidelberg India Joint Graduate Programme in

Functional Quantum Materials (HIFQM) coorganised by IISER Mohali and Heidelberg

Centre South Asia (HCSA) from 27th

-28th

March, 2018.

Max-Planck Institut für Kohlenforschung, Mulheim, Germany. 11th May, 2018.

HITS, Heidelberg, Germany. 5th June, 2018.

Theoretical Studies on Magnetic Systems: Method Development and Applications, ICQC

Satellite meeting, Toulouse, 13-16th

June, 2018.

Humboldt University of Berlin, Germany, 25th June, 2018.

KIT, Karlsruhe, Germany, 6th July, 2018.

Lieseberg-Kolloquium, University of Heidelberg, Germany. 16th July, 2018.

ICMM, 2018, Rio De Janerio, Brazil, 1-5th September, 2018.

1 st International Symposium on Main-group Molecules to Materials (MMM) 28th - 31st

October 2018. IISc, Banagalore.

Indo-French conference in Molecular Magnetism Bangalore, 26th to 30th November 2018.

Recent Trends in Bioinorganic Chemistry, Chennai, India, 18th Febuary 2019.

International Conference on Advanced Chemical and Structural Biology, Tamilnadu, India

19th

to 21th

Feb 2019.

DJ Symposium, IIT Bombay, India 25th to 28th febuary 2019.

Advanced Simulation Methods: DFT, MD and Beyond, IIT Delhi March 6th-9th, 2019.

MTMM, IISER Bhopal, November 27th -30th, 2019.

Awards and Distinction:

JNCASR summer research fellow – 2000



Overseas Scholarship scheme (OSS) and University funded research studentship (URS) awarded by University of Manchester for doctoral studies.

Awarded several thousand hours computing time in EPSRC High performance computing centre -RAL, London by submitting several successful scientific proposal.

Improving Human Potential (IHP) programme of the European commission fellowship for a research stay in The University of Barcelona, Spain

Associate member of royal society of chemistry (AMRSC) for the year 2001-2004.

Alexander Von Humboldt research fellowship for the year of 2005-2007.

Marie-Curie Incoming International fellowship for the year of 2007-2009.

Young Investigator award, IIT-Bombay, 2012.

INSA medal for Young scientist, Indian national science academy, 2013.

Young Associate, Indian Academy of Science, Bangalore, 2013

Young Scientist Medal by CRSI, India, 2014.

AVRA Young Scientist Award 2015," Indian Institute of Chemical Technology [IICT] (AVRA foundation), CSIR-IICT Auditorium, Hyderabad-500607, INDIA, 1st April

Research publication Award of the year 2017, "Indian Institute of Technology Bombay.

Dr. A.P.J. ABDUL KALAM HPC AWARDS – 2019.

Swarnajayanti Fellowship Award- 2019.

Important contributions

Established high-performance computing facility for the department of Chemistry, IIT-Bombay as a Convener, HPC facility, Department of Chemistry). (Installation in progress)

Established Multifrequency EPR spectroscopic facility and Multi-Frequency EPR liquid Helium recovery setupfor the Institute as Convener, EPR facility, department of

Chemistry.

Established millikelvin SQUID facility for the institute along with other PIs sanctioned)

Established heterogeneous HPC cluster facility in our group as well as in department

Referee of Ph.D. Thesis, Research Papers etc.

Refereeing in ACS, Rsc, Elsevier and Wiley journals.

Refereeing for research proposals for DST, BRNS India and International proposals.

Symposium and Conferences Organized

[1]. “Symposium on Theoretical and Computational Chemistry - Frontiers and Challenges (STCC-FC)”June 14-15, 2013, School of Chemistry, Bharathidasan

University, Tiruchirappalli-24 Tamil Nadu, India. Role: Convener (Academic)

[2]. “Workshop on Electronic Structure of Coordination Complexes” 16-18th May 2016,Department of Chemistry, Indian Institute of Technology BombayPowai, Mumbai,



Maharashtra, India. Role:Co-convener

[3]. “Modern Trends in Molecular Magnets (MTMM)” 19-21st May 2016, Department of Chemistry, Indian Institute of Technology BombayPowai, Mumbai, Maharashtra,

India.Role: Convener

[4]. “In-housesymposium”4thMarch, 2017,VMCC Auditorium, Department of Chemistry, Indian Institute of Technology Bombay Powai, Mumbai, Maharashtra, India

[5]. Meeting cum workshop on “New Trends in Molecular Magnetic Materials” during November 22th to 27th 2017 in Goa, as a part of Indo-Danish program. Organizing

Committee

[6]. The Eighth Asia Pacific Conference on Theoretical and Computational Chemistry(APCTCC8), Indian Institute of Technology Bombay, Mumbai during

December 15-17, 2017.Local Organizing Committee

[7]. “New Frontiers in Chemical Sciences” during December 13th to December 14th2018 in Department of Chemistry, Indian Institute of Technology BombayPowai, Mumbai,

Maharashtra, India. Role: Convener

List of Publications:

Gopalan Rajaraman (h-index = 43; citations = 5679 ( Google Scholar))

Scopus Author ID: 6602194731;ORCID ID: 0000-0001-6133-3026

205

“A Design Criteria to Achieve Giant Ising‐ Type Anisotropy in CoII‐ Encapsulated

Metallofullerenes”

Mukesh Kumar Singh, Pratima Shukla, Munmun Khatua, Gopalan Rajaraman*

Chem. Eur. J. 2020, 26, 464 – 477

204

“Spin state and reactivity of iron (IV) oxido complexes with tetradentate bispidine

ligands”

Peter Comba, Dieter Faltermeier, Saskia Krieg, Bodo Martin,Gopalan Rajaraman*

Dalton Trans., DOI: 10.1039/c9dt04578c

203

“The effect of the electronic structure and flexibility of the counteranions on

magnetization relaxation in [Dy(L)2(H2O)5]3+

(L = phosphine oxide derivative)

pentagonal bipyramidal SIMs”

Ismael F Díaz-Ortega, Juan Manuel Herrera, Sourav Dey, Hiroyuki Nojiri, Gopalan

Rajaraman*,

Enrique Colacio inorg. Chem. Front., 2020,7,689–699

https://doi.org/10.1039/1477-9234/2003



202

“There is nothing wrong with being soft: using sulfur ligands to increase axiality in

a Dy (III) single-ion magnet”

Angelos Canaj, Sourav Dey, Oscar Céspedes, Claire Wilson, Gopalan

Rajaraman*, Mark Murrie

Chem.Commun.,2020,56, 1533--1536

201

“Role of Ab Initio Calculations in the Design and Development of Organometallic

Lanthanide‐ Based Single‐ Molecule Magnets”

Abinash Swain, Arup Sarkar, Gopalan Rajaraman*

Chem.AsianJ.2019,14,4056 –4073

200

“In silico design of pseudo D5h actinide based molecular magnets: role of covalency

in magnetic anisotropy”

Sourav Dey, Gopalan Rajaraman*

J. Chem. Sci. (2019) 131:124

199

“An [FeIII

34] Molecular Metal Oxide”

Alice E Dearle, Daniel J Cutler, Hector WL Fraser, Sergio Sanz, Edward Lee,

Sourav Dey, Ismael F Diaz‐ Ortega, Gary S Nichol, Hiroyuki Nojiri, Marco

Evangelisti, Gopalan Rajaraman*, Jürgen Schnack, Leroy Cronin, Euan K Brechin

Angew.Chem., 2019,131,17059–17062

198

“Unprecedented Copper(II) Complex with a Topoquinone-like Moiety as a

Structural and Functional Mimic for Copper Amine Oxidase: Role of Copper(II) in

the Genesis and Amine Oxidase Activity”

Ritambhara Jangir, Mursaleem Ansari, Dhananjayan Kaleeswaran, Gopalan

Rajaraman*,Mallayan Palaniandavar,*,† and Ramaswamy Murugavel*

ACS Catal. 2019, 9, 12, 10940-10950

197

“Magnetic Properties of a Family of [MnIII

4LnIII

4] Wheel Complexes: An

Experimental and Theoretical Study”

Gavin A Craig, Gunasekaran Velmurugan, Claire Wilson, Rafael Valiente, Gopalan

Rajaraman, Mark Murrie

Inorg. Chem. 2019, 58, 20, 13815-13825



196

“Insight into D6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III)

Hexagonal Bipyramidal Single‐ Ion Magnets”

Angelos B Canaj, Sourav Dey, Emma Regincós Martí, Claire Wilson, Gopalan

Rajaraman*, Mark Murrie

Angew. Chem. 2019, 131, 14284 –14289

195

“{MnIII2LnIII2}(Ln= Gd, La or Y) butterfly complexes: Ferromagnetic exchange

observed between bis-μ-alkoxo bridged manganese (III) ions”

Kuduva R Vignesh, Robert BC Martin, Gary Miller, Gopalan Rajaraman*, Keith S

Murray, Stuart K Langley

Polyhedron 2019, 170 ,508–514

194

“Magnetic Anisotropy in CoIIX4 (X=O, S, Se) Single‐ Ion Magnets: Role of

Structural Distortions versus Heavy Atom Effect”

Arup Sarkar, Subrata Tewary, Shwetali Sinkar, Gopalan Rajaraman*

Chem. Asian J. 2019, 14, 4696 – 4704

193

“Theoretical Studies on Hexanuclear [M3(μ3-O/OH)]2 (M = Fe(III), Mn(III), and

Ni(II)) Clusters: Magnetic Exchange, Magnetic Anisotropy, and Magneto-Structural

Correlations “

Thayalan Rajeshkumar, Reshma Jose, Premaja R Remya, Gopalan Rajaraman*

Inorg. Chem. 2019, 58, 18, 11927-11940

192

“Comparative oxidative ability of iron (III)-iodosylarene vs. high-valent iron (IV/V)-

oxo species: Is lower oxidation state a key to enhance selectivity in organic

transformations?”

Ravi Kumar, Bhawana Pandey, Gopalan Rajaraman

J.Indian Chem. Soc., Vol.96,July 2019

191

‘Influence of a Counteranion on the Zero-Field Splitting of Tetrahedral Cobalt (II)

Thiourea Complexes”

Shalini Tripathi, Shefali Vaidya, Kamal Uddin Ansari, Naushad Ahmed, Eric

Rivière, Lena Spillecke, Changhyun Koo, Rüdiger Klingeler, Talal Mallah, Gopalan

Rajaraman*, Maheswaran Shanmugam

Inorg. Chem. 2019, 58, 14, 9085-9100



190

“Influence of N-Substitution on the Formation and Oxidation of NHC–CAAC-

Derived Triazaalkenes”

Debdeep Mandal, Ramapada Dolai, Ravi Kumar, Simon Suhr, Nicolas Chrysochos,

Pankaj Kalita, Ramakirushnan Suriya Narayanan, Gopalan Rajaraman*, Carola

Schulzke, Biprajit Sarkar, Vadapalli Chandrasekhar, Anukul Jana

J. Org. Chem. 2019, 84, 14, 8899-8909

189

“Slow magnetic relaxation in axial lanthanide single molecule magnets”

Angelos Canaj, Mukesh Singh, Claire Wilson, Gopalan Rajaraman*, Mark Murrie

188

“High-Pressure Crystallographic and Magnetic Studies of Pseudo-D5h Symmetric

Dy(III) and Ho(III) Single-Molecule Magnets”

Marie S Norre, Chen Gao, Sourav Dey, Sandeep K Gupta, Aditya Borah,

Ramaswamy Murugavel, Gopalan Rajaraman*, Jacob Overgaard

Inorg. Chem. 2020, 59, 1, 717-729

187

“Slow Magnetic Relaxation in Dinuclear CoY Complexes”

Joydev Acharya , Abinash Swain

, Amit Chakraborty

, Vierandra Kumar ,Pawan

Kumar , Jessica Flores Gonzalez

4,Olivier Cador

, Fabrice Pointillart

, Gopalan

Rajaraman* ,Vadapalli Chandrasekhar

Inorg. Chem. 2019, 58, 16, 10725-10735

186

“New examples of triangular terbium(III) and holmium(III) and hexagonal

dysprosium(III) single molecule toroics

Stuart K. Langley , Kuduva R. Vignesh , Tulika Gupta , Christopher J.

Gartshore , Gopalan Rajaraman* , Craig M. Forsyth and Keith S. Murray

Dalton Trans., 2019, 48, 15657-15667

185

“A single-ion single-electron cerrous magnet”

Sandeep K. Gupta, Swaminathan Shanmugan, Thayalan Rajeshkumar , Aditya

Borah , Marko Damjanović , Michael Schulze, Wolfgang Wernsdorfer, Gopalan

Rajaraman* and Ramaswamy Murugavel

Dalton Trans., 2019, 48, 15928-15935

184

“Microwave assisted synthesis of heterometallic 3d–4f M4Ln complexes”

L. Rosado Piquer, S. Dey, L. Castilla-Amorós , S. J. Teat , J. Cirera , Gopalan

Rajaraman* and E. C. Sañudo

Dalton Trans., 2019, 48, 12440-12450

https://doi.org/10.1039/1477-9234/2003https://doi.org/10.1039/1477-9234/2003https://doi.org/10.1039/1477-9234/2003



183

“Investigation of the magnetic anisotropy in a series of trigonal bipyramidal Mn(II)

complexes”

Moya A. Hay , Arup Sarkar , Katie E. R. Marriott , Claire Wilson, Gopalan

Rajaraman* and Mark Murrie

Dalton Trans., 2019, 48, 15480-15486

182

“Deciphering the origin of variation in the spin ground state and oxidation state of a

{Mn19} cluster on a Au(111) surface: is the Au(111) surface innocent?”

Rizwan Nabi and Gopalan Rajaraman*

Chem. Commun., 2019, 55, 8238-8241

181.

“Phosphonate-assisted tetranuclear lanthanide assemblies: observation of the

toroidic ground state in the TbIII analogue”

Sourav Biswas, Pawan Kumar, Abinash Swain, Tulika Gupta, Pankaj Kalita, Subrata

Kundu, Gopalan Rajaraman*, Vadapalli Chandrasekhar*

Dalton Trans., 2019, 48, 6421-6434

180.

“Mechanism of magnetisation relaxation in {MIII2DyIII2} (M = Cr, Mn, Fe, Al)

“Butterfly” complexes: how important are the transition metal ions here?”

Yan Peng, Mukesh Kumar Singh, Valeriu Mereacre, Christopher E Anson, Gopalan

Rajaraman*, Annie K Powell*

Chem. Sci., 2019, 10, 5528–5538

179

“Boosting axiality in stable high-coordinate Dy(III) single-molecule magnets”

Angelos B. Canaj , Mukesh Kumar Singh , Emma Regincós Marti , Marko

Damjanović, Claire Wilson , Oscar Céspedes , Wolfgang Wernsdorfer , Gopalan

Rajaraman* and Mark Murrie*

Chem. Commun., 2019, 55, 5950-5953.

178

“How Important Is the Coordinating Atom In Controlling Magnetic Anisotropy in

Uranium (III) Single-Ion Magnets? A Theoretical Perspective”

Gopalan Rajaraman, Sourav Dey, GUNASEKARAN VELMURUGAN

Dalton Trans., 2019, 48, 8976–8988.

https://doi.org/10.1039/1477-9234/2003



177

“In-depth investigation of large axial magnetic anisotropy in monometallic 3d

complexes using frequency domain magnetic resonance and ab initio methods: a

study of trigonal bipyramidal Co(II)”

Mark Murrie , Moya Hay , Arup Sarkar , Gavin A Craig , Lakshmi Bhaskaran ,

Joscha Nehrkorn , Mykhaylo Ozerov , Katie Marriott , Claire Wilson , Gopalan

Rajaraman and Stephen Hill

Chem. Sci., 2019, 10, 6354–6361

176

“Theoretical Studies on Hexanuclear [M3(μ3-O/OH)]2 (M = Fe(III),Mn(III), and

Ni(II)) Clusters: Magnetic Exchange, MagneticAnisotropy, and Magneto-Structural

Correlations”

Mukesh Kumar Singh, Gopalan Rajaraman*

Inorg. Chem.,2019,58 (5), 3175–3188

175

“Oblate vs. Prolate Electron Density of Lanthanide Ions: A Design Criterion for

Engineering Toroidal Moments? A Case Study on {LnIII6}(Ln= Tb, Dy, Ho and Er)

Wheels”

Stuart Langley*, Kuduva Vignesh, Boujemaa Moubaraki, Gopalan Rajaraman*

and Keith Murray*.

Chem. Eur. J.2019, 25,1–11.

174

“Donor-Acceptor-Stabilized Germanium Analogues of Acid Chloride, Ester, and

Acyl Pyrrole Compounds: Synthesis and Reactivity”

Mahendra Kumar Sharma , Soumen Sinhababu , Pritam Mahawar , Goutam

Mukherjee , Bhawana Pandey , Gopalan Rajaraman and Nagendran Selvarajan*

Chem. Sci. 2019, 10, 4402–4411

173

“Lanthanide complexes as molecular dopants for realizing air-stable n-type

graphene logic inverters with symmetric transconductance”

Ashwini Gajarushi, Mohd Wasim, Rizwan Nabi, Kancharlapalli Srinivasu,

Ramgopal Rao, Gopalan Rajaraman*, Chandramouli Subramaniam*, Maheswaran

Shanmugam*

Mater. Horiz., 2019, 6, 743-750.



172

“Expanding the limits of catalysts with low-valent main-group elements for the

hydroboration of aldehydes and ketones using [L† Sn (ii)][OTf](L

†=

aminotroponate; OTf= triflate)”

Mahendra Kumar Sharma, Mursaleem Ansari, Pritam Mahawar, Gopalan

Rajaraman*, Selvarajan Nagendran*

Dalton Trans., 2019, 48, 664-672.

171

“A Chiral Bipyrimidine-Bridged Dy2 SMM: A Comparative Experimental and

Theoretical Study of the Correlation Between the Distortion of the DyO6N2

Coordination Sphere and the Anisotropy Barrier”

Ismael F Díaz-Ortega, Juan Manuel Herrera, Álvaro Reyes Carmona, Jose Ramon

Galan-Mascaros, Sourav Dey, Hiroyuki Nojiri, Gopalan Rajaraman*, Enrique

Colacio*

Front Chem. 2018, 6, 537. DOI: 10.3389/fchem.2018.00537

171

“Nucleophilic versus Electrophilic Reactivity of Bioinspired Superoxido Nickel (II)

Complexes”

Chakadola Panda, Anirban Chandra, Teresa Corona, Erik Andris, Bhawana Pandey,

Somenath Garai, Nils Lindenmaier, Silvio Kuenstner, Erik R Farquhar, Jana

Roithova, Gopalan Rajaraman*, Matthias Driess*, Kallol Ray*

Angew. Chem. Int. Ed. 2018, 130(45), 15099-15103.

170

“Trapping of a Pseudotetrahedral CoIIO4 Core in Mixed-Valence Mixed-Geometry

[Co5] Coordination Aggregates: Synthetic Marvel, Structures, and Magnetism”

Krishna Chattopadhyay,María JoséHeras Ojea, Arup Sarkar, Mark Murrie,*,

Gopalan Rajaraman,*and Debashis Ray*

Inorg. Chem. 2018, 57, 13176−13187.

169

“Selective C-H Halogenation over Hydroxylation by Non-heme Iron(IV)-oxo”

Sujoy Rana, Jyoti Prasad Biswas, Asmita Sen, Martin Clémancey, Geneviève

Blondin, Jean-Marc Latour, Gopalan Rajaraman*, Debabrata Maiti*

Chem. Sci., 2018, 9(40), 7843-7858.



168

“Experimental and theoretical exploration of magnetic exchange interactions and

single molecule magnetic behaviour of bis(η1:η2:µ2-carboxylate) GdIII2/DyIII2

systems”

Sagar Ghosh, Shuvankar Mandal, Mukesh Kumar Singh, Shuvankar Mandal,

Rajaraman Gopalan*, Sasankasekhar Mohanta

Dalton Trans. 2018, 47(33),11455-11469.

167

“Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal

bipyramidal Dy(III) single-ion magnets”

Angelos B. Canaj , Mukesh Kumar Singh, Claire Wilson,GopalanRajaraman*,

Mark Murrie

Chem. Commun., 2018, 54(59) ,8273-8276.

166

“Mononuclear Dysprosium(III) Complexes with Triphenylphosphine Oxide Ligands:

Controlling the Coordination Environment and Magnetic Anisotropy”

Stuart K. Langley*, Kuduva R. Vignesh, Kerey Holton, Sophie Benjamin, Gary B.

Hix, Wasinee Phonsri, Boujemaa Moubaraki, Keith S. Murray* and Gopalan

Rajaraman*

Inorganics, 2018, 6, 61,DOI: 10.3390/inorganics6020061.

165

“Heterometallic 3d–4f single molecule magnets containing diamagnetic metal ions”

Amit Chakraborty, Joydeb Goura, Pankaj Kalita, Abinash Swain, Gopalan

Rajaraman and Vadapalli Chandrasekhar*

Dalton Trans., 2018, 47, 8841–8864.

164

“Magnetic Anisotropy, Magneto‐Structural Correlations and Mechanism of

Magnetic Relaxation in {DyIIIN8} complexes: A Theoretical Perspective”

Tulika Gupta and Gopalan Rajaraman*

Eur. J. Inorg. Chem.2018, 2018, 3402–3412.

162

“Rationalizing the Sign and Magnitude of the Magnetic Coupling and Anisotropy in

Dinuclear Manganese(III) complexes”

Kuduva R. Vignesh, Stuart K. Langley,* Christopher J. Gartshore, Ivana

Borilović, Craig M. Forsyth, Gopalan Rajaraman* and Keith S. Murray*

Dalton Trans., 2018, 47, 11820–11833.

https://www.researchgate.net/profile/Sagar_Ghosh4https://www.researchgate.net/profile/Shuvankar_Mandalhttps://www.researchgate.net/profile/Mukesh_Singh10https://www.researchgate.net/profile/Shuvankar_Mandalhttps://www.researchgate.net/profile/Rajaraman_Gopalanhttps://www.researchgate.net/scientific-contributions/7032423_Sasankasekhar_Mohantahttps://www.researchgate.net/publication/326313278_Chemical_and_in_silico_tuning_of_the_magnetisation_reversal_barrier_in_pentagonal_bipyramidal_DyIII_single-ion_magnets?_sg=QJNULWKmy7yPESGQOLA71K10uJaJb3atxautbalVZ3HNi21XUhgFX1mHmVt0bpN1fW77E7PMQxCeXgkO4uRL8Hd2C6kIXazaLFhW_O-0._66gJlKbiyQ18Dl2Mei3L3AHLy7iB9F3zBkYE14vabvwxL9QLN6jPNFHpSQrT57QdSFntsjDHYZ-bZP2y9Ljighttps://www.researchgate.net/publication/326313278_Chemical_and_in_silico_tuning_of_the_magnetisation_reversal_barrier_in_pentagonal_bipyramidal_DyIII_single-ion_magnets?_sg=QJNULWKmy7yPESGQOLA71K10uJaJb3atxautbalVZ3HNi21XUhgFX1mHmVt0bpN1fW77E7PMQxCeXgkO4uRL8Hd2C6kIXazaLFhW_O-0._66gJlKbiyQ18Dl2Mei3L3AHLy7iB9F3zBkYE14vabvwxL9QLN6jPNFHpSQrT57QdSFntsjDHYZ-bZP2y9Ljighttps://www.researchgate.net/profile/Angelos_Canaj?_sg=wbjbYfl7bnQWrPn-MsSzKiGyJw4ZuQgpqZv3kilKgP-_UjjomhyNe7oCBPtL_JceBrZBmdo.0ydMBuFV_Z0jdIv2aYR-_BDY31SLoaopQuXAo9r2ctXh-0bpofmHRr8EensZfUM457zZFufLWpmlcm5DtecB7Ahttps://www.researchgate.net/profile/Mukesh_Singh10?_sg=wbjbYfl7bnQWrPn-MsSzKiGyJw4ZuQgpqZv3kilKgP-_UjjomhyNe7oCBPtL_JceBrZBmdo.0ydMBuFV_Z0jdIv2aYR-_BDY31SLoaopQuXAo9r2ctXh-0bpofmHRr8EensZfUM457zZFufLWpmlcm5DtecB7Ahttps://www.researchgate.net/profile/Claire_Wilson10?_sg=wbjbYfl7bnQWrPn-MsSzKiGyJw4ZuQgpqZv3kilKgP-_UjjomhyNe7oCBPtL_JceBrZBmdo.0ydMBuFV_Z0jdIv2aYR-_BDY31SLoaopQuXAo9r2ctXh-0bpofmHRr8EensZfUM457zZFufLWpmlcm5DtecB7Ahttps://www.researchgate.net/profile/Rajaraman_Gopalanhttps://www.researchgate.net/profile/Mark_Murrie?_sg=wbjbYfl7bnQWrPn-MsSzKiGyJw4ZuQgpqZv3kilKgP-_UjjomhyNe7oCBPtL_JceBrZBmdo.0ydMBuFV_Z0jdIv2aYR-_BDY31SLoaopQuXAo9r2ctXh-0bpofmHRr8EensZfUM457zZFufLWpmlcm5DtecB7A



161

“A simple methodology for constructing ferromagnetically coupled Cr(III)

compounds”

Hector W. L. Fraser, Lucy Smythe, Sourav Dey, Gary S. Nichol, Stergios

Piligkos, Gopalan Rajaraman* and Euan K. Brechin*

Dalton Trans., 2018, 47, 8100-8109.

160

“Deciphering the Origin of Invariance in Magnetic Anisotropy in {FeIIS4}

Complexes: A Theoretical Perspective”

Arup Sarkar, Gunasekaran Velmurugan, Thayalan Rajeshkumar and Gopalan

Rajaraman*

Dalton Trans. 2018, 47, 9980–9984.

159

"Structure, Bonding, Reactivity and Spectral Features of Putative NiIII

=O species: A

Theoretical Perspective"

Bhawana Pandey, Kallol Ray* and Gopalan Rajaraman*

ZAAC, 2018,644,790–800.

158

“Designing a Dy2Single-Molecule Magnet with Two Well-Differentiated Relaxation

Processes by Using a Nonsymmetric Bis-bidentate Bipyrimidine- N-Oxide Ligand: A

Comparison with Mononuclear Counterparts”

Ismael F. Díaz-Ortega, Juan Manuel Herrera* , Daniel Aravena, Eliseo Ruiz, Tulika

Gupta, Gopalan Rajaraman*, H. Nojiri*, and Enrique Colacio*

Inorganic Chemistry, 2018, 57(11), 6362-6375

157

“Low-coordinate mononuclear lanthanide complexes as molecular nanomagnets”

Arun KumarBarPankajKalitaMukesh

KumarSinghGopalanRajaraman*VadapalliChandrasekhar*

Coordination Chemistry Reviews 2018,367, 163-216.

156

“"Abnormal" Addition of NHC to a Conjugate Acid of CAAC: Formation of N‐Alkyl

Substituted CAAC”

Debdeep Mandal, Ramapada Dolai, Pankaj Kalita, Ramakirushnan Suriya

Narayanan, Ravi Kumar, Sebastian Sobottka, Biprajit Sarkar,* Gopalan

Rajaraman,* Vadapalli Chandrasekhar,* and Anukul Jana*

Chem. Eur. J. 2018, 4, 12722–12727.



155

“Role of Ab initio Calculations in the Design and Development of Lanthanide Based

Single Molecule Magnets”

Tulika Gupta, Mukesh Kumar Singh and Gopalan Rajaraman*

Springer International Publishing AG,2018,57 (7), 3683-3698.

154

“Magneto-Structural Properties and Theoretical Studies of a Family of Simple

Heterodinuclear Phenoxide/alkoxide Bridged MnIII

LnIII

Complexes: On the Nature of

the Magnetic Exchange and Magnetic Anisotropy”

Mikko M. Hänninen,* Antonio J. Mota, Reijo Sillanpää,Sourav Dey, Gunasekaran

Velmurugan, Gopalan Rajaraman* and Enrique Colacio*

Inorg. Chem., 2018, 57(7), 3683-3698.

153

“Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)-Oxo

Species: Single-State vs. Two-State Reactivity”

Ravi Kumar, Azaj Ansari and Gopalan Rajaraman*

Chem. Eur. J., 2018, 24(26), 6818-6827.

152

“Pseudohalogenogermylenes vs Halogenogermylenes: Difference in their

Complexation Behaviour towards Group 6 Metal Carbonyls”

Mahendra Kumar Sharma, Soumen Sinhababu, Dhirendra Yadav, Goutam

Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*

Chem. Asia. J., 2018, 13(10), 1357-1365.

151

“Substituted versus Naked Thiourea Ligand containing Pseudo-Tetrahedral Co(II)

complexes: A comparative study on its magnetization relaxation dynamics

phenomenon”

Shefali Vaidya, Pragya Shukla, Shalini Tripathi, Eric Rivière, Talal Mallah*,

Gopalan Rajaraman* and Maheswaran Shanmugam*

Inorg. Chem., 2018, 57 (6), 3371–3386.

150

“Role of (1,3) Cu-Cu Interaction on the Magneto-Caloric Effect of Trinuclear CuII-

GdIII

-CuII Complexes: Combined DFT and Experimental Studies”

Mukesh Kumar Singh, Thayalan Rajeshkumar, Ravi Kumar, Gopalan Rajaraman*

Inorg. Chem., 2018, 57(4), 1846-1858.

https://www.scopus.com/record/display.uri?eid=2-s2.0-85042187427&origin=resultslist&sort=plf-f&src=s&sid=5b97fdd2f8cf2285132a57613f1ca610&sot=autdocs&sdt=autdocs&sl=17&s=AU-ID%286602194731%29&relpos=0&citeCnt=0&searchTerm=https://www.scopus.com/record/display.uri?eid=2-s2.0-85042187427&origin=resultslist&sort=plf-f&src=s&sid=5b97fdd2f8cf2285132a57613f1ca610&sot=autdocs&sdt=autdocs&sl=17&s=AU-ID%286602194731%29&relpos=0&citeCnt=0&searchTerm=



149

“Comparison on atomic/molecular layer deposition grown aluminum alkoxide

polymer films using alkane and alkyne organic precursors”

Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar*

Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films,

2018, 36(1), 01A108.

148

“Is strong axial crystal-field the only essential condition for large magnetic

anisotropy barrier? Case of non-Kramers Ho(III) versus Tb(III)”

Sandeep K. Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman*, Ramaswamy

Murugavel*

Dalton Trans., 2018,47, 357-366.

147

“Slow Magnetic Relaxation and Single Molecule Toroidal Behaviour in a Family of

Heptanuclear {CrIII

LnIII

6} (Ln = Tb, Ho, and Er) Complexes”

Kuduva R. Vignesh, Stuart K. Langley, Abinash Swain, Boujemaa Moubaraki,

Marko Damjanovic, Wolfgang Wernsdorfer, Gopalan Rajaraman*, Keith S.

Murray*

Angew. Chem. Int. Ed. 2018, 57, 779-784.

146

“Understanding the Mechanism of Magnetic Relaxation in Pentanuclear

{MnIV

MnIII

2LnIII

2} Single-Molecule Magnets”

Kuduva R. Vignesh, Stuart K. Langley, Boujemaa Moubaraki, Keith S. Murray*,

Gopalan Rajaraman*

Inorg. Chem. 2018, 57, 414-428.

145

“Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(II)

under high pressure”

Gavin A. Craig, Arup Sarkar, Christopher H. Woodall, Moya A. Hay, Katie E. R.

Marriott, Konstantin V. Kamenev, Stephen A. Moggach, Euan K. Brechin, Simon

Parsons,* Gopalan Rajaraman*, Mark Murrie*

Chem. Sci., 2018, 9(6), 1551-1559 (Edge Article).



144

“Solution and Solid-State Study of the Spin-Crossover [FeII(R-bik)3](BF4)2

complexes [R = Me, Et, Vinyl]”

Siddhartha DE, Subrata Tewary, Delphine Garnier, Yanling Li, Goeffrey Gontard,

Laurent Lisnard, Alexandrine Flambard, Frank Breher, Marie-Laure Boillot,

Gopalan Rajaraman*, Rodrigue Lescoue

Chem. Eur. J. 2018, 2018, 414-428.

143

“Modulating magnetic anisotropy in coordination complexes using hydrostatic

Pressure”

Gavin Craig, Christopher H. Woodall, Arup Sarkar, Michael R. Probert, Konstantin

V. Kamenev, Stephen Moggach, Euan Brechin, Gopalan Rajaraman, Simon

Parsons, Mark Murrie

Acta Crystallographica Section A: Foundations and Advances 2017

DOI: 10.1107/S2053273317081438

142

“Computational Insight into the Hydroamination of an Activated Olefin, As

Catalyzed by a 1,2,4-Triazole-Derived Nickel(II) N-Heterocyclic Carbene Complex”

Ravi Kumar, Madanakrishna Katari, Gopalan Rajaraman*, Prasenjit Ghosh*

Inorg. Chem. 2017, 56(24), 14859-14869.

141

“Ferrotoroidic ground state in a heterometallic Cr Dy 6 complex displaying slow

magnetic relaxation”

Kuduva R. Vignesh, Alessandro Soncini,*, Stuart K. Langley, Wolfgang

Wernsdorfer, Keith S. Murray,*, Gopalan Rajaraman*

Nat. Commun.,2017, 8(1), 1023.

140

“Influence of the Ligand Field on the Slow Relaxation of Magnetization of

Unsymmetrical Monomeric Lanthanide Complexes: Synthesis and Theoretical

Studies”

Apoorva Upadhyay, Kuduva R. Vignesh, Chinmoy Das, Saurabh Kumar Singh,

Gopalan Rajaraman*, Maheswaran Shanmugam*

Inorg. Chem., 2017, 56 (22), 14260–14276.



139

"Stepwise Reversible Oxidation of N-Peralkyl Substituted NHC‒CAAC Derived

Triazaalkenes: Isolation of Radical Cations and Dications"

Debdeep Mandal, Ramapada Dolai, Nicolas Chrysochos, Pankaj Kalita, Ravi

Kumar, Debabrata Dhara, Avijit Maiti, Ramakirushnan Suriya Narayanan, Gopalan

Rajaraman*, Carola Schulzke*, Vadapalli Chandrasekhar*, Anukul Jana*

Org. Lett., 2017, 19(20), 5605-5608

138

“A cationic aluminium complex: An efficient mononuclear main-group catalyst for

the cyanosilylation of carbonyl compounds”

Mahendra Kumar Sharma, Soumen Sinhababu, Goutam Mukherjee, Gopalan

Rajaraman, Selvarajan Nagendran*

Dalton Trans. 2017, 46(24), 7672-7676

137

“Key role of higher order symmetry and electrostatic ligand field design in the

magnetic relaxation of low-coordinate Er(III) complexes”

Saurabh Kumar Singh, Bhawana Pandey, Gunasekaran Velmurugan, Gopalan

Rajaraman*

Dalton Trans., 2017, 46, 11913-11924.

136

“Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the

Reactivity of Diiron(IV)-oxo Complexes towards C−H and O−H Bond Activation”

Azaj Ansari, Mursaleem Ansari, Asmita Singha, Gopalan Rajaraman*

Chem. Eur. J. 2017, 23, 10110-10125(16)

135

“Role of Halide Ions in the Nature of the Magnetic Anisotropy in Tetrahedral CoII

Complexes”

Shefali Vaidya, Saurabh K. Singh, , Pragya Shukla, Gopalan Rajaraman*,

Shanmugam, Maheswaran*

Chem. Eur. J. 2017, 23, 9546-9559.



134

“Design of a family of Ln3 triangles with the HAT ligand (1,4,5,8,9,12-

hexaazatriphenylene): Single-Molecule Magnetism”

Ismael F. Díaz-Ortega, Juan Manuel Herrera,* Tulika Gupta,Gopalan Rajaraman,

*

Hiroyuki Nojiri,* and Enrique Colacio

*

Inorg. Chem. 2017, 56, 5594-5610.

133

“Halogen substitution effects on N2O Schiff base ligands in unprecedented abrupt

Fe(II) spin crossover complexes including one showing symmetry breaking”

Wasinee Phonsri, David S. Macedo, Kuduva R. Vignesh, Gopalan Rajaraman,

Casey G. Davies, Guy N. L. Jameson, Boujemaa Moubaraki, Jas S. Ward, Paul E.

Kruger, Guillaume Chastanet, and Keith S. Murray*

Chem. Eur. J. 2017, 23, 7052-7065.

132

“Role of the diamagnetic zinc(II) ion in determining the electronic structure of

lanthanide single-ion magnets”

Apoorva Upadhyay,Chinmoy Das,Shefali Vaidya,Saurabh Kumar Singh,Tulika

Gupta,Ranajit Mondol, Stuart K Langley,Keith S Murray,Gopalan Rajaraman*,

Maheswaran Shanmugam*

Chem. Eur. J. 2017, 23(20) 4903-4916.

131

“What Controls the Magnetic Exchange and Anisotropy in a Family of Tetranuclear

{Mn2IIMn2

III} Single-Molecule Magnets?”

Kuduva R. Vignesh, Stuart K. Langley, Christopher J. Gartshore, Boujemaa

Moubaraki, Keith S. Murray*, Gopalan Rajaraman

*

Inorg. Chem. 2017, 56 (4), 1932-1949.

130

“Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization

Relaxation in {CoIII

2LnIII

2} (Ln = Dy, Tb, Ho) “Butterfly” Complexes”

Kuduva R. Vignesh,Stuart K. Langley,Keith S. Murray*, Gopalan Rajaraman*

Inorg. Chem. 2017, 56 (5), 2518-2532.

129

“Mechanistic Insights on the Intramolecular ortho-amination/hydroxylation by

Nonheme FeIV

=NTs/FeIV

=O Species: The σ vs. the π channels”

Bhawana Pandey, Madhavan Jaccob, Gopalan Rajaraman*

Chem. Commun. 2017,53, 3193-3196.

http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6b02527http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6b02527http://pubs.acs.org/author/Vignesh%2C+Kuduva+Rhttp://pubs.acs.org/author/Langley%2C+Stuart+Khttp://pubs.acs.org/author/Gartshore%2C+Christopher+Jhttp://pubs.acs.org/author/Moubaraki%2C+Boujemaahttp://pubs.acs.org/author/Moubaraki%2C+Boujemaahttp://pubs.acs.org/author/Murray%2C+Keith+Shttp://pubs.acs.org/author/Murray%2C+Keith+Shttp://pubs.acs.org/author/Rajaraman%2C+Gopalanhttp://pubs.acs.org/author/Rajaraman%2C+Gopalan



128

“Quenching the Quantum Tunneling of Magnetization in Heterometallic

Octanuclear (TMIII

4DyIII

4) (TM=Co and Cr) Single-Molecule Magnets by

Modification of the Bridging Ligands and Enhancing the Magnetic Exchange

Coupling”

Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray*, Gopalan Rajaraman*

Chem. Eur. J. 2017,23, 1654-1666.

127

“Observation of Slow Relaxation and Single-Molecule Toroidal Behavior in a

Family of Butterfly-Shaped Ln4 Complexes”

Sourav Biswas, Sourav Das, Tulika Gupta, Saurabh Kumar Singh, Michael Pissas,

Gopalan Rajaraman*, Vadapalli Chandrasekhar*

Chem. Eur. J. 2016, 22, 18532-18550.

126

“Role of Single-ion Anisotropy and the Magnetic Exchange Interactions in

Suppressing Zero-field Tunnelling in {3d-4f} SMMs”

Tulika Gupta, Mohammad Faizan Beg, Gopalan Rajaraman*

Inorg. Chem. 2016, 55, 11201–11215.

125

“Influence of Tuned Linker Functionality on Modulation of Magnetic Properties and

Relaxation Dynamics in a Family of Six Isostructural Ln2 (Ln=Dy, Gd) Complexes”

Soumya Mukherjee, Jingjing Lu, Gunasekaran Velmurugan, Shweta Singh,

Gopalan Rajaraman,* Jinkui Tang*, Sujit K. Ghosh*

Inorg. Chem. 2016,55, 11283-11298.

124

What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral

Cobalt(II) Single-Ion Magnets?

Shefali Vaidya, Subrata Tewary, Saurabh Kumar Singh, Stuart K. Langley, Keith S.

Murray, Yanhua Lan,Wolfgang Wernsdorfer, Gopalan Rajaraman*,

and Maheswaran Shanmugam*

Inorg. Chem., 2016, 55, 9564-9578.

https://www.scopus.com/record/display.uri?eid=2-s2.0-85007593147&origin=resultslist&sort=plf-f&src=s&sid=8361E3FA1F6F26CDF0C0EF8AC0502F49.wsnAw8kcdt7IPYLO0V48gA%3a150&sot=autdocs&sdt=autdocs&sl=17&s=AU-ID%286602194731%29&relpos=0&citeCnt=0&searchTerm=https://www.scopus.com/record/display.uri?eid=2-s2.0-85007593147&origin=resultslist&sort=plf-f&src=s&sid=8361E3FA1F6F26CDF0C0EF8AC0502F49.wsnAw8kcdt7IPYLO0V48gA%3a150&sot=autdocs&sdt=autdocs&sl=17&s=AU-ID%286602194731%29&relpos=0&citeCnt=0&searchTerm=https://www.scopus.com/record/display.uri?eid=2-s2.0-85007593147&origin=resultslist&sort=plf-f&src=s&sid=8361E3FA1F6F26CDF0C0EF8AC0502F49.wsnAw8kcdt7IPYLO0V48gA%3a150&sot=autdocs&sdt=autdocs&sl=17&s=AU-ID%286602194731%29&relpos=0&citeCnt=0&searchTerm=https://www.scopus.com/record/display.uri?eid=2-s2.0-85007593147&origin=resultslist&sort=plf-f&src=s&sid=8361E3FA1F6F26CDF0C0EF8AC0502F49.wsnAw8kcdt7IPYLO0V48gA%3a150&sot=autdocs&sdt=autdocs&sl=17&s=AU-ID%286602194731%29&relpos=0&citeCnt=0&searchTerm=https://www.scopus.com/record/display.uri?eid=2-s2.0-84997754973&origin=resultslist&sort=plf-f&src=s&sid=8361E3FA1F6F26CDF0C0EF8AC0502F49.wsnAw8kcdt7IPYLO0V48gA%3a150&sot=autdocs&sdt=autdocs&sl=17&s=AU-ID%286602194731%29&relpos=1&citeCnt=0&searchTerm=https://www.scopus.com/record/display.uri?eid=2-s2.0-84997754973&origin=resultslist&sort=plf-f&src=s&sid=8361E3FA1F6F26CDF0C0EF8AC0502F49.wsnAw8kcdt7IPYLO0V48gA%3a150&sot=autdocs&sdt=autdocs&sl=17&s=AU-ID%286602194731%29&relpos=1&citeCnt=0&searchTerm=http://www.rsc.org/Quenchinghttp://pubs.acs.org/author/Vaidya%2C+Shefalihttp://pubs.acs.org/author/Tewary%2C+Subratahttp://pubs.acs.org/author/Singh%2C+Saurabh+Kumarhttp://pubs.acs.org/author/Langley%2C+Stuart+Khttp://pubs.acs.org/author/Murray%2C+Keith+Shttp://pubs.acs.org/author/Murray%2C+Keith+Shttp://pubs.acs.org/author/Lan%2C+Yanhuahttp://pubs.acs.org/author/Wernsdorfer%2C+Wolfganghttp://pubs.acs.org/author/Rajaraman%2C+Gopalanhttp://pubs.acs.org/author/Rajaraman%2C+Gopalanhttp://pubs.acs.org/author/Shanmugam%2C+Maheswaranhttp://pubs.acs.org/author/Shanmugam%2C+Maheswaran



123

A Doubly Biomimetic Synthetic Transformation: Catalytic Decarbonylation and

Halogenation at RT by Vanadium Pentoxide

Sujoy Rana, Bhawana Pandey, Aniruddha Dey, Rameezul Haque, Gopalan

Rajaraman* and Debabrata Maiti*

ChemCatChem 2016, 8, 3367-3374.

122

“Role of Lanthanide-Ligand bonding in the magnetization relaxation of

mononuclear single-ion magnets: A case study on Pyrazole and Carbene ligated

LnIII(Ln=Tb, Dy, Ho, Er) complexes”

Tulika Gupta, G. Velmurugan, T. Rajeshkumar and G. Rajaraman*

J. Chem. Sci. 2016, 128, 1615-1630.

121

“Modelling spin Hamiltonian parameters of molecular nanomagnets”

Tulika Gupta, Gopalan Rajaraman*

Chem. Commun., 2016, 52 (58), 8972-9008.

120

“Acquiring a record barrier height for magnetization reversal in lanthanide

encapsulated fullerene molecules using DFT and ab initio calculations”

Mukesh Kumar Singh and Gopalan Rajaraman*

Chem. Commun., 2016, 52, 14047-14050.

119

“Enhancement of TbIII

-CuII Single-Molecule Magnet Performance through

Structural Modification”

Maria Jose Heras Ojea, Victoria A. Milway, Gunasekaran Velmurugan, Lynne H.

Thomas,Simon J. Coles, Claire Wilson, Wolfgang Wernsdorfer, Gopalan

Rajaraman,*and Mark Murrie

Chem. Eur. J. 2016 , 22, 12839-12848.

118

“The Preparation of Complexes of Germanone from a Germanium μ-Oxo Dimer.”

Soumen Sinhababu, Dhirendra Yadav, Surendar Karwasara, Mahendra Kumar

Sharma, Goutam Mukherjee, Gopalan Rajaraman, Selvarajan Nagendran*

Angew. Chem. Int. Ed., 2016, 55 (27), 7742-7746.

http://onlinelibrary.wiley.com/doi/10.1002/cctc.201600843/fullhttp://onlinelibrary.wiley.com/doi/10.1002/cctc.201600843/fullhttp://pubs.rsc.org/en/results?searchtext=Author%3AMukesh%20Kumar%20Singhhttp://pubs.rsc.org/en/results?searchtext=Author%3AGopalan%20Rajaraman



117

“Effect of Ligand Substitution around the DyIII

on the SMM Properties of Dual-

Luminescent Zn–Dy and Zn–Dy–Zn Complexes with Large Anisotropy Energy

Barriers: A Combined Theoretical and Experimental Magnetostructural Study”

Jean Pierre Costes, Silvia Titos-Padilla, Itziar Oyarzabal, Tulika Gupta,Carine

Duhayon, Gopalan Rajaraman, Enrique Colacio

Inorg. Chem., 2016, 55 (9), 4428-4440.

116

“An unprecedented zero field neodymium(III) single-ion magnet based on a

phosphonic diamide”


Murugavel*

Chem. Commun., 2016, 52 (44), 7168-7171

115

“Theoretical Insights into the Origin of Magnetic Exchange and Magnetic

Anisotropy in {ReIV

-MII} (M=Mn, Fe, Co, Ni and Cu) Single Chain Magnets”

Saurabh Kumar Singh,Kuduva R. Vignesh,Velloth Archana,and Gopalan

Rajaraman *

Dalton Trans.,2016, 45 (19), 8201-8214

114

An Air-Stable Dy(III) Single-Ion Magnet with High Anisotropy Barrier and Blocking

Temperature


Murugavel*

Chem. Sci. 2016, 7 (8), 5181-5191.

113

Self Limiting Atomic Layer Deposition of Al2O3 on Perovskite surfaces: A Reality?

Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar*

Nanoscale, 2016, 8 (14), 7459-7465.

http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6b00228http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6b00228http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6b00228http://pubs.rsc.org/en/journals/journal/nr



112

Reactivity of LGe-NR2 and LGe(E)-NR2 over LGe-Cl and LGe(E)-Cl toward

Me3SiX (L = Aminotroponiminate; NR2 = N(SiMe3)2/NC4H4; E = S/Se; X =

Br/CN)

Rahul Kumar Siwatch, Surendar Karwasara, Mahendra Kumar Sharma, Santigopal

Mondal, Goutam Mukherjee, GopalanRajaraman, Selvarajan Nagendran*

Organometallics,2016, 35, 429-438.

111

“Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in

Rhenium(IV) single-molecule magnets”

Saurabh Kumar Singh, Gopalan Rajaraman*

Nat. Commun., 2016, 7, 10669.

110

“Role of Magnetic Exchange Interactions in the Magnetization Relaxation of 3d-4f

Single-Molecule Magnets: A Theoretical Perspective”

Saurabh Kumar Singh, Mohammad Faizan Beg, Gopalan Rajaraman*

Chem. Eur. J. 2016, 22, 672-680.

109

“Computational examination on the active site structure of a (peroxo)diiron(III)

intermediate in the amine oxygenase AurF”

Prabha Jayapal, Azaj Ansari, Gopalan Rajaraman*

Inorg. Chem., 2015, 54, 11077-11082

108

“Digermylene Oxide Stabilized Group 11 Metal Iodide Complexes”

Dhirendra Yadav, Rahul Kumar Siwatch, Soumen Sinhababu, Surendar Karwasara,

Dharmendra Singh, Gopalan Rajaraman, Selvarajan Nagendran*

Inorg. Chem., 2015, 54(23), 11067–11076.

107

“Record high magnetic exchange and magnetization blockade in Ln2@C79N (Ln =

Gd(III) and Dy(III)) molecules: a theoretical perspective”

Mukesh Kumar Singh, Neeraj Yadav, Gopalan Rajaraman*

Chem. Commun. (Cambridge, United Kingdom) 2015, 51(100), 17732-17735.

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106

“Switching the orientation of Jahn-Teller axes in oxime-based MnIII dimers and

its effect upon magnetic exchange: a combined experimental and theoretical

study”

Priyanka Comar, Thayalan Rajeshkumar, Gary S. Nichol, Mateusz B. Pitak, Simon

J. Coles, Gopalan Rajaraman*, Euan K. Brechin*

Dalton Trans. 2015, 44, 19805-19811.

105

“Large Hexadecametallic {MnIII-LnIII} Wheels: Synthesis, Structural, Magnetic,

and Theoretical Characterization”

Kuduva R. Vignesh, Stuart K. Langley, Boujemaa Moubaraki, Keith S. Murray*,

Gopalan Rajaraman*

Chem. Eur. J. 2015, 21, 16364-16369.

104

“Carboxylate free μ-oxo bridged ferric wheel with a record exchange coupling”

Naushad Ahmed, Apoorva Upadhyay, Thayalan Rajeshkumar, Shefali Vaidya,

Jurgen Schnack, Gopalan Rajaraman, Maheswaran Shanmugam*

Dalton Trans. 2015, 44(43), 18743-18747.

103

“Single-molecule magnetism, Enhanced Magnetocaloric Effect and Toroidal

Magnetic Moments in a Family of Ln4 Sqaures.”

Chinmoy Das, Shefali Vaidya, Tulika Gupta, Jamie M. Frost, Mattia Righi, Euan K.

Brechin, Marco Affronte*, Gopalan Rajaraman

*, Maheswaran Shanmugam*

Chem. Eur. J. 2015, 21 (44), 15639-15650.

102

“Analysis of the Role of Peripheral Ligands coordinated to Zn(II) in Enhancing the

Energy Barrier in Luminescent Linear Trinuclear Zn-Dy-Zn Single-Molecule

Magnets.”

Jean Pierre Costes*, Silvia Titos-Padilla, Itziar Oyarzabal, Tulika Gupta, Carine

Duhayon, Gopalan Rajaraman*, Enrique Colacio

*

Chem. Eur. J. 2015, 21, 15785-15796.

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101

"Magnetic Relaxation in Single Electron Single-Ion Ce(III) Magnets: Insights from

ab initio calculations."

Saurabh Kumar Singh, Tulika Gupta, Liviu Ungur*, Gopalan Rajaraman

*

Chem. Eur. J.2015, 21, 13812-13819.

100

“Oxidation of Methane by an N-bridged High-Valent diiron-Oxo Species: Electronic

Structure Implications to the Reactivity”

Mursaleem Ansari, Nidhi Vyas, Azaj Ansari, Gopalan Rajaraman*

Dalton Trans. 2015, 44(34), 15232-15243.

99

“Turning a “useless” ligand into a “useful” ligand: a magneto-structural study of

an unusual family of CuII wheels derived from functionalised phenolic oximes”

Jamie M. Frost, Robert J. Stirling, Sergio Sanz, Nidhi Vyas, Gary S. Nichol,

Gopalan Rajaraman*, Euan K. Brechin*

Dalton Trans. 2015, 44, 10177-10187.

98

“Inducing Magnetic Communication in Caged Dinuclear Co(II) Systems”

Judith Caballero-Jiménez, Fatemah Habib, Daniel Ramírez-Rosales, Rafael Gande-

Aztatzi, Gabriel Merino, Ilia Korobkov, Mukesh K. Singh, Gopalan Rajaraman,

Yasmi Reyes-Ortega, Muralee Murugesu*

Dalton Trans., 2015,44, 8649-8659.

97

“Stability of molecular layer deposited zincone films: experimental and theoretical

exploration”

Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar

RSC Adv.,2015,5,29947-29952

96

“Atomic layer deposition of Zn3N2 thin films: growth mechanism and application in

thin film transistor”

Soumyadeep Sinha, Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar

RSC Adv., 2015, 5, 22712-22717.

http://pubs.rsc.org/en/results?searchtext=Author%3AJudith%20Caballero-Jim%C3%A9nezhttp://pubs.rsc.org/en/results?searchtext=Author%3AFatemah%20Habibhttp://pubs.rsc.org/en/results?searchtext=Author%3ADaniel%20Ram%C3%ADrez-Rosaleshttp://pubs.rsc.org/en/results?searchtext=Author%3ARafael%20Gande-Aztatzihttp://pubs.rsc.org/en/results?searchtext=Author%3ARafael%20Gande-Aztatzihttp://pubs.rsc.org/en/results?searchtext=Author%3AGabriel%20Merinohttp://pubs.rsc.org/en/results?searchtext=Author%3AIlia%20Korobkovhttp://pubs.rsc.org/en/results?searchtext=Author%3AMukesh%20K.%20Singhhttp://pubs.rsc.org/en/results?searchtext=Author%3AGopalan%20Rajaramanhttp://pubs.rsc.org/en/results?searchtext=Author%3AYasmi%20Reyes-Ortegahttp://pubs.rsc.org/en/results?searchtext=Author%3AMuralee%20Murugesuhttp://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra02928ghttp://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra02928ghttp://pubs.rsc.org/en/journals/journal/rahttp://pubs.rsc.org/en/content/articlelanding/2015/ra/c4ra12776ehttp://pubs.rsc.org/en/content/articlelanding/2015/ra/c4ra12776ehttp://pubs.rsc.org/en/journals/journal/ra



95

“Origin of SMM behaviour in an asymmetric Er(III) Schiff base complex: a

combined experimental and theoretical study”

Chinmoy Das, Apoorva Upadhyay, Shefali Vaidya, Saurabh Kumar Singh, Gopalan

Rajaraman, Maheswaran Shanmugam*

Chem. Commun., 2015,51, 6137-6140

94

“Single-step conversion of silathiogermylene to germaacid anhydrides: Unusual

reactivity”

Surendar Karwasara, Dhirendra Yadav, Chandan Kumar Jha, Gopalan Rajaraman,

Selvarajan Nagendran*

Chem. Commun.2015, 51, 4310-4313

93

“Theoretical studies on polynuclear {CuII 5Gd

III n} clusters (n = 4, 2): Towards

understanding their large magnetocaloric effect”

Thayalan Rajeshkumar, Harshini V. Annadata, Marco Evangelisti, Stuart K.

Langley, Nicholas F. Chilton, Keith S. Murray, Gopalan Rajaraman*

Inorg. Chem. 2015, 54 (4), 1661-1670

92

“Neutral diiron(iii) complexes with Fe2(μ-E)2 (E = O, S, Se) core structures:

Reactivity of an iron(i) dimer towards chalcogens”

Lea Fohlmeister, Kuduva R. Vignesh, Florian Winter, Boujemaa Moubaraki,

Gopalan Rajaraman, Rainer Pöttgen, Keith S. Murraya, Cameron Jones*

Dalton Trans.2015,44 (4), 1700-1708

91

“Discrete {GdIII

4M} (M = GdIII

or CoII) pentanuclear complexes: a new class of

metal-organophosphate molecular coolers”

Sandeep K. Gupta, Aijaz A. Dar, Thayalan Rajeshkumar, Subramaniam

Kuppuswamy, Stuart K. Langley, Keith S. Murray, Gopalan Rajaraman,

Ramaswamy Murugavel*

Dalton Trans., 2015, 44, 5961-5965

http://pubs.rsc.org/en/content/articlelanding/2015/cc/c4cc09523ehttp://pubs.rsc.org/en/content/articlelanding/2015/cc/c4cc09523ehttp://pubs.rsc.org/en/journals/journal/cchttp://pubs.rsc.org/en/results?searchtext=Author%3ASurendar%20Karwasarahttp://pubs.rsc.org/en/results?searchtext=Author%3ADhirendra%20Yadavhttp://pubs.rsc.org/en/results?searchtext=Author%3AChandan%20Kumar%20Jhahttp://pubs.rsc.org/en/results?searchtext=Author%3AGopalan%20Rajaramanhttp://pubs.rsc.org/en/results?searchtext=Author%3ASelvarajan%20Nagendranhttp://pubs.acs.org/author/Rajeshkumar%2C+Thayalanhttp://pubs.acs.org/author/Annadata%2C+Harshini+Vhttp://pubs.acs.org/author/Evangelisti%2C+Marcohttp://pubs.acs.org/author/Langley%2C+Stuart+Khttp://pubs.acs.org/author/Langley%2C+Stuart+Khttp://pubs.acs.org/author/Chilton%2C+Nicholas+Fhttp://pubs.acs.org/author/Murray%2C+Keith+Shttp://pubs.acs.org/author/Rajaraman%2C+Gopalanhttp://pubs.acs.org/author/Rajaraman%2C+Gopalanhttp://www.scopus.com/source/sourceInfo.url?sourceId=25264&origin=resultslisthttp://www.scopus.com/record/display.url?eid=2-s2.0-84919941451&origin=resultslist&sort=plf-f&src=s&sid=586D7203522CC7B31F8A7DEA7635009F.mw4ft95QGjz1tIFG9A1uw%3a260&sot=autdocs&sdt=autdocs&sl=17&s=AU-ID%286602194731%29&relpos=3&relpos=3&citeCnt=0&searchTerm=http://www.scopus.com/record/display.url?eid=2-s2.0-84919941451&origin=resultslist&sort=plf-f&src=s&sid=586D7203522CC7B31F8A7DEA7635009F.mw4ft95QGjz1tIFG9A1uw%3a260&sot=autdocs&sdt=autdocs&sl=17&s=AU-ID%286602194731%29&relpos=3&relpos=3&citeCnt=0&searchTerm=mailto:[email protected]:[email protected]://pubs.rsc.org/en/results?searchtext=Author%3ASandeep%20K.%20Guptahttp://pubs.rsc.org/en/results?searchtext=Author%3AAijaz%20A.%20Darhttp://pubs.rsc.org/en/results?searchtext=Author%3AThayalan%20Rajeshkumarhttp://pubs.rsc.org/en/results?searchtext=Author%3ASubramaniam%20Kuppuswamyhttp://pubs.rsc.org/en/results?searchtext=Author%3ASubramaniam%20Kuppuswamyhttp://pubs.rsc.org/en/results?searchtext=Author%3AStuart%20K.%20Langleyhttp://pubs.rsc.org/en/results?searchtext=Author%3AKeith%20S.%20Murrayhttp://pubs.rsc.org/en/results?searchtext=Author%3AGopalan%20Rajaramanhttp://pubs.rsc.org/en/results?searchtext=Author%3ARamaswamy%20Murugavel



90

“Can CH⋯π interactions be used to design single-chain magnets?”

Mukesh Kumar Singh, Gopalan Rajaraman*

Chem. Eur. J.,2015,21 (3), 980-983

89

“C-H bond activation by metal-superoxo species: What drives high reactivity?”

Azaj Ansari, Prabha Jayapal, Gopalan Rajaraman*

Angew. Chem. Int. Ed., 2015, 54, 564-568

88

“What controls the magnetic exchange interaction in mixed- And homo-valent Mn7

disc-like clusters? a theoretical perspective”

Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray, Gopalan Rajaraman*

Chem. Eur. J., 2015, 21, 2881-2892.

87

“A synthetic strategy for switching the single ion anisotropy in tetrahedral Co(II)

complexes”

Shefali Vaidya, Apoorva Upadhyay, Saurabh Kumar Singh, Tulika Gupta, Subrata

Tewary, Stuart. K. Langley,

curriculum vitae 2019 - iit bombayether.chem.iitb.ac.in/~rajaraman/img/gr_cv.pdfcurriculum vitae...

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