Volume 44, Número 2, 2021

ISSN:0100-4042ISSN:1678-7064 on line

Artigo

147 A simple green reduction strategy to substitute cadmium in analytical reduction of nitrate in Griess–Ilosvay method

Alexsandro A. Matias, André F. de Oliveira, Antônio A. Neves and Mª Eliana L. R. de Queiroz

Nitrate to nitrite reduction using aluminum spheres coated with a copper film (Al-Cu) and quantification using the Griess-Ilosvay reagent, an alternative to the reduction with cadmium.

142 Theoretical investigations on detonation performance and stability of the difluoroamino-prismane derivatives

Butong Li, Lulin Li and Ju Peng

In past decades, energetic materials attracted much attention for their implication in the military and civilian field. Therefore, difluoroamino substituted prismane is designed and characterized in this paper. Finally, the derivatives with more than three substituent groups are confirmed to be potential high energetic compounds.

129 Determination of chemical profile of Eugenia dysenterica ice cream using PS-MS and HS-SPME/GC-MS

Mauro R. Silva, Lucas G. Freitas, Henrique de O. P. Mendonça, Amauri G. Souza, Hebert V. Pereira, Rodinei Augusti, Inayara C. A. Lacerda, Júlio O. F. Melo and Raquel L. B. Araújo

Volatile profile and use of paper spray ionization mass spectrometry for rapid analysis of cagaita (Eugenia dysenterica) ice cream.

137 Fatty acids analysis and chemotaxonomic considerations of Malvoideae (Malvaceae) species

Diégina A. Fernandes, Otemberg S. Chaves, Yanna C. F. Teles, Maria de F. Agra, Maria A. R. Vieira, Paulo S. S. da Silva, Marcia O. M. Marques and Mª de Fátima V. de Souza

Fatty acids from extracts of ten Malvoideae (Malvaceae) species analyzed by GC-FID and multivariate analysis.

iv Quim. Nova

161 Comparação entre métodos para determinação de cargas atômicas em sistemas moleculares: a molécula N-{N-(pterina-7-il)carbonilglicil}-L-tirosina (NNPT)

Fernanda D. Botelho, Roberta S. S. de Oliveira, Joyce S. F. D. de Almeida, Tanos C. C. França e Itamar Borges Jr.

154 Incorporação de rodamina B em membrana de poliamida pelo método da adsorção

Kalil Z. R. de Sousa, Emerson H. de Faria, Liziane Marçal, Katia J. Ciuffi, Emiliane G. Ricci, Lucas A. Rocha, Eduardo J. Nassar, Jorge V. L. Silva, Marcelo F. Oliveira e Izaque A. Maia

172 Chlordecone adsorption on functionalized activated carbons: computational chemistry as a tool for understanding the adsorption process

Kenia Melchor-Rodríguez, Sarra Gaspard and Ulises J. Jáuregui-Haza

180 A importância das cumarinas para a química medicinal e o desenvolvimento de compostos bioativos nos últimos anos

Daiana P. Franco, Thiago M. Pereira, Felipe Vitorio, Nathalia F. Nadur, Renata B. Lacerda e Arthur E. Kümmerle

Mean and standard deviation values of atomic charges computed by Mulliken, MBS, Chelp, Chelpg, MK, Hirshfeld, NPA, AIM and DMA methods for the atoms of the indicated molecule.

The incorporation of the rhodamine B into poliamide pieces obtained by Additive Manufacture at lower concentration at different pH, is not affected the spectroscopic properties of the dye, and can be applied as luminescent sensors and random lasers.

With the combination of semiempirical, DFT and QTAIM methods it is possible to understand chlordecone adsorption process on activated carbon at different pH and solvation conditions, in order to optimized activated carbons synthesis.

Coumarins are oxygen containing organic heterocyclic with wide range of biological properties such as anticoagulant, anticancer, anti-neurodegenerative, antibacterial, antifungal, antiviral, antidiabetic, antioxidant and anti-inflammatory.

Revisão

vVol. 44, No. 2

205 Sequential multi-element determination of trace-metals in biodiesel samples using HR-CS FAAS

Alexandre de Jesus, Ariane V. Zmozinski, Diane O. Laroque and Márcia M. da Silva

198 Determinação de fósforo em paleossedimentos empregando espectrometria de fluorescência de raios-X portátil

Jacira I. de Moura, Benedito B. Farias Filho, Mª Conceição S. M. Lage, Christian R. S. de Melo, Wilkins O. de Barros, Aníbal G. S. Oliveira e Luzia M. S. Carvalho

211 Simple and fast determination for gamma-hydroxybutyrate (GHB) in urine sample by LLE and GC-MS

André V. de Bairros, Gustavo A. Ugalde and Mauricio Yonamine

217 Curcumina como indicador natural de pH: uma abordagem teórica-experimental para o ensino de química

Drielly E. T. B. de Oliveira, Leonardo A. B. Bezerra, Romário J. Oliveira, Vitocley B. de Moraes, Juliana A. B. da Silva, João R. de Freitas Filho, Juliano C. R. Freitas e Clécio S. Ramos

Fast sequential determination of nine trace-metals in biodiesel samples was carried out with microemulsions as sample preparation. Biodiesel samples from different sources were analysed by high-resolution continuum source flame atomic absorption spectrometry.

Analytical method using portable X-Ray Fluorescence was optimized for direct determination of phosphorus in archaeological sediment samples of the Serra da Capivara National Park, Piauí, Brazil.

Gamma-hydroxybutyrate (GHB) is a depressant drug used as Drug-Facilitated Crime (DFC) and urine is the biological matrix of choice for toxicological analysis involving DFC. A simple and ultra-fast methodology for GHB determination in urine samples by GC-MS was developed.

This work describes the development of a simple experiment with easily accessible and low cost materials, enabling its practice with or without laboratory infrastructure, with feasibility for experimental theoretical study.

Nota Técnica

Educação

vi Quim. Nova

229 Introdução às redes neurais para regressões não-lineares: ajuste de superfícies de energia potencial

Eduardo D. Vicentini e Antonio G. S. de Oliveira-Filho

224 Orbitals in general chemistry, part I: the great debateGuy Lamoureux and John F. Ogilvie

235 Huisgen and his adventures in a playground of mechanisms and novel reactions

Daniel T. G. Gonzaga, Luana da S. M. Forezi, Carolina G. de S. Lima, Patricia G. Ferreira, Fernando de C. da Silva and Vitor F. Ferreira

In honor of the work developed by Huisgen, in this review we provide an overview on the applications of 1,3-dipolar cycloaddition reactions for the preparation of five-membered heterocyclic compounds, starting with the seminal examples in the field and further discussing the most recent applications.

The presentation of orbitals in General Chemistry has been debated for many years. We review previous arguments for and against the teaching of orbitals in this paper.

The chemist Wilhelm Ostwald had for a long time his scientific contributions eclipsed by his rejection to atomic theory. It is time to understand his role for chemistry, highlighting his chemical investigations as well as his efforts for spreading physical chemistry.

Assuntos Gerais

256 Wilhelm Ostwald para além do antiatomismoLetícia dos S. Pereira, Olival Freire Jr., Artur J. S. Mascarenhas e Gisela Boeck