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Acurasoft Acurasoft CANADACANADA

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Acurasoft Chemistry SoftwareAcurasoft Chemistry Software AcuraCHEM 2.0AcuraCHEM 2.0The premium collection of powerful tools designed and developed by The premium collection of powerful tools designed and developed by professional chemists to fulfill the growing needs of chemists, researchers, professional chemists to fulfill the growing needs of chemists, researchers, educators and students for time-saving computational tools. educators and students for time-saving computational tools. Chemists no Chemists no longer need to waste precious time on routine calculations and may longer need to waste precious time on routine calculations and may devote their valuable time on productive activities. devote their valuable time on productive activities.

AcuraPeriodicTable 2.0AcuraPeriodicTable 2.0A stand-alone comprehensive periodic table of the elements, listing over 100 A stand-alone comprehensive periodic table of the elements, listing over 100 properties with added functionality to plot over 30 atomic properties. properties with added functionality to plot over 30 atomic properties. The The ultimate source of reliable data on all known chemical elements.ultimate source of reliable data on all known chemical elements.

AcuraHAcuraHückel 1.2ückel 1.2A HA Hückel Molecular Orbital Calculator ückel Molecular Orbital Calculator for the quantum chemical calculation for the quantum chemical calculation of of -electron Molecular Orbitals and -electron Molecular Orbitals and -Energy levels in Conjugated Organic -Energy levels in Conjugated Organic Molecules containing Carbon and hetero-atoms including B, N, O, F, Cl, Br, .. Molecules containing Carbon and hetero-atoms including B, N, O, F, Cl, Br, ..

This product is a valuable educational tool in quantum chemistry and This product is a valuable educational tool in quantum chemistry and organic chemistry courses.organic chemistry courses.

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AcuraCHEM 2.0

AcuraCHEM 2.0 Features :

Powerful Equation Balancing UtilityPowerful Equation Balancing Utility Versatile Equation Stoichiometry WorkpadVersatile Equation Stoichiometry Workpad Built-in Comprehensive Periodic TableBuilt-in Comprehensive Periodic Table Formula Molar Mass Composition CalculatorFormula Molar Mass Composition Calculator Standard Solution Preparation UtilityStandard Solution Preparation Utility Concentration Scale Conversion UtilityConcentration Scale Conversion Utility Hess’s Law Solver – Combine Hess’s Law Solver – Combine Equations UtilityEquations Utility Fully Customizable SettingsFully Customizable Settings and More …..and More …..

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Equation Balancing Utility

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Balance any ordinary chemical equation as complex as : Balance any ordinary chemical equation as complex as :

HH22 + + Ca(CN) Ca(CN)22 ++ NaAlF NaAlF44 ++ FeSO FeSO44 ++ MgSiO MgSiO33 ++ KI KI ++ H H33POPO44 ++ PbCrO PbCrO44 ++ BrCl BrCl ++ CF CF22ClCl22 ++ SO SO22 == PbBr PbBr22 ++

CrClCrCl33 + + MgCOMgCO33 ++ KAl(OH) KAl(OH)44 ++ Fe(SCN) Fe(SCN)33 ++ PI PI33 ++ Na Na22SiOSiO33 ++ CaF CaF22 ++ H H22O O

You may need many hours (or days) to balance such equation if you ever succeed, but with You may need many hours (or days) to balance such equation if you ever succeed, but with AcuraCHEM 2.0, the solution is only a click away to give:AcuraCHEM 2.0, the solution is only a click away to give:

8888HH22 ++ 1515Ca(CN)Ca(CN)22 ++ 66NaAlFNaAlF44 ++ 1010FeSOFeSO44 ++ 33MgSiOMgSiO33 ++ 66KI KI ++ 22HH33POPO44 ++ 66PbCrOPbCrO44 ++ 1212BrCl BrCl ++ 33CFCF22ClCl22

++ 2020SOSO22 == 6 6PbBrPbBr22 ++ 66CrClCrCl33 ++ 33MgCOMgCO33 ++ 6 6KAl(OH)KAl(OH)44 ++ 1010Fe(SCN)Fe(SCN)33 ++ 22PIPI33 + + 33NaNa22SiOSiO3 3 ++ 1515CaFCaF22 ++

7979HH22O O

How much time do you need to verify that this solution is correct? How much time do you need to verify that this solution is correct?

How much time do need to do stoichiometric calculations on this equation? How much time do need to do stoichiometric calculations on this equation?

AcuraCHEM 2.0 allows you to do all that very easily, very efficiently and accurately. AcuraCHEM 2.0 allows you to do all that very easily, very efficiently and accurately.

Balance Oxidation-Reduction Equations: Balance Oxidation-Reduction Equations: Even the simplest oxidation-reduction, may require many steps to balance : Even the simplest oxidation-reduction, may require many steps to balance :

MnOMnO44-- + + SOSO33 2-2- + + H H22OO MnOMnO22 + + SOSO44 2-2- + + OHOH- - (Basic solution)(Basic solution)

Balanced:Balanced: 22MnOMnO44-1-1 + + 33SOSO33

2-2- + + HH22OO = = 2 2MnOMnO2 2 + + 3 3SOSO4422-- + + 22OHOH--

Check a Balanced EquationCheck a Balanced Equation

Generate Possible Equations from a List of Formulas (See Next Slide)Generate Possible Equations from a List of Formulas (See Next Slide)

What Can Equation Balancing Utility Do?

Generate Possible Equations from a List of FormulasGenerate Possible Equations from a List of Formulas

Even with the following long list of formulas:Even with the following long list of formulas:

HH22 , , Ca(CN)Ca(CN)22 , , NaAlFNaAlF44 ,, FeSO FeSO44 ,, MgSiO MgSiO33 , , KI KI , , H H33POPO44 , , PbCrO PbCrO44 ,, BrCl BrCl ,, CF CF22ClCl22 ,, SO SO22 ,, PbBr PbBr22 ,,

CrClCrCl33 , , MgCOMgCO33 ,, KAl(OH) KAl(OH)44 ,, Fe(SCN) Fe(SCN)33 ,, PI PI33 ,, Na Na22SiOSiO33 ,, CaF CaF22 ,, H H22O O

AcuraCHEM 2.0AcuraCHEM 2.0 is able to generate the correct unique balanced equation : is able to generate the correct unique balanced equation :

8888HH22 ++ 1515Ca(CN)Ca(CN)22 ++ 66NaAlFNaAlF44 ++ 1010FeSOFeSO44 ++ 33MgSiOMgSiO33 ++ 66KI KI ++ 22HH33POPO44 ++ 66PbCrOPbCrO44 ++ 1212BrCl BrCl ++

33CFCF22ClCl22 ++ 2020SOSO22 == 6 6PbBrPbBr22 ++ 66CrClCrCl33 ++ 33MgCOMgCO33 ++ 6 6KAl(OH)KAl(OH)44 ++ 1010Fe(SCN)Fe(SCN)33 ++ 22PIPI33 + + 33NaNa22SiOSiO3 3 ++

1515CaFCaF22 ++ 7979HH22O O

In some cases, however, a In some cases, however, a list of formulaslist of formulas may generate more than one possible solution, as may generate more than one possible solution, as in the following example: in the following example:

ClOClO22-1-1 ,, H H33OO+1+1 ,, Cl Cl2 2 ,, H H22O O ,, ClO ClO2 2 ,, ClO ClO33

-1-1

AcuraCHEM 2.0 predicts 2 possible solutions which are NOT unique.AcuraCHEM 2.0 predicts 2 possible solutions which are NOT unique.

1) 1) 88ClOClO22-1-1 ++ 88HH33OO+1+1 == Cl Cl22 ++ 1212HH22O O ++ 66ClOClO22

2) 2) 55ClOClO22-1-1 ++ 22HH33OO+1+1 == Cl Cl22 ++ 33HH22O O ++ 33ClOClO33

-1-1

Any linear combination is also a valid solution. Any linear combination is also a valid solution.

You may use AcuraCHEM Hess’s Law Solver Utility to find any particular solution.You may use AcuraCHEM Hess’s Law Solver Utility to find any particular solution.

Import EquationsImport Equations

Save Results of Balanced EquationsSave Results of Balanced Equations

What Can Equation Balancing Utility Do? (continued)

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Equation Stoichiometry Utility

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Carry out stoichiometric calculations on any balanced chemical equation Carry out stoichiometric calculations on any balanced chemical equation

Solve stoichiometric problems with one or more reactants and/or Solve stoichiometric problems with one or more reactants and/or products and determine cases of limiting reactants automatically.products and determine cases of limiting reactants automatically.

Easy input of balanced equations in ASCII format. One may paste the Easy input of balanced equations in ASCII format. One may paste the equation into the input box from other sources or from the AcuraCHEM equation into the input box from other sources or from the AcuraCHEM Balance Equation UtilityBalance Equation Utility

AcuraCHEM 2.0 is provided with hundreds of useful equations frequently AcuraCHEM 2.0 is provided with hundreds of useful equations frequently used in the Analytical Chemistry Laboratory, which can be imported to used in the Analytical Chemistry Laboratory, which can be imported to this utility. this utility.

You may build a library of your own analytical equations You may build a library of your own analytical equations

Stoichiometric calculations may be carried out with moles, grams or mL Stoichiometric calculations may be carried out with moles, grams or mL of standard molar solutions with any concentration.of standard molar solutions with any concentration.

Save Results to a file for later use or copy results to the Windows Save Results to a file for later use or copy results to the Windows Clipboard to be pasted in any Windows program such as a word Clipboard to be pasted in any Windows program such as a word processor (Word) or a text editor (e.g. notepad). processor (Word) or a text editor (e.g. notepad).

What Can Equation Stoichiometry Utility Do?

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Formula Molar Mass Composition Calculator

Calculate the Molar Mass ( molecular weight) of any chemical formula Calculate the Molar Mass ( molecular weight) of any chemical formula

An intelligent AcuraCHEM formula parser would allow the use of any An intelligent AcuraCHEM formula parser would allow the use of any number of nested brackets. number of nested brackets.

For a complex formula like For a complex formula like

[Cr(N[Cr(N22HH44CO)CO)66]]4 4 [Cr(CN)[Cr(CN)66]]33

AcuraCHEM 2.0AcuraCHEM 2.0 gives : gives :

   Molar Mass = 2273.6274 g/molMolar Mass = 2273.6274 g/mol         Percent Composition: Percent Composition:

   7 7 Chromium Chromium %Cr = %Cr = 16.008 16.008 

66 66 NitrogenNitrogen %N = 40.659 %N = 40.659 

9696 HydrogenHydrogen %H = 4.256 %H = 4.256 

4242 CarbonCarbon %C = 22.188%C = 22.188 number of atomsnumber of atoms

Convert g Convert g moles for the given formula moles for the given formula

Save Results of Molar Mass Composition calculationsSave Results of Molar Mass Composition calculations

What Can Molar Mass Composition Calculator Do?

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Hess’s Law Solver – Combine Equations

Applications involving Hess’s Law of Heat Summation . Applications involving Hess’s Law of Heat Summation .

Carry out Linear Combination of a set of equations to produce a target Carry out Linear Combination of a set of equations to produce a target equation. For a simple example, equation. For a simple example,

CC22HH44 + 3O + 3O2 2 = 2CO= 2CO22 + 2H + 2H22OO H = - 1401 kJH = - 1401 kJ

2C2C22HH66 + 7O + 7O22 = 4CO = 4CO22 + 6H + 6H22OO H = - 3100 kJH = - 3100 kJ

2H2H22 + O + O22 = 2H = 2H22OO H = - 572 kJH = - 572 kJ

To combine these equation to get the target equationTo combine these equation to get the target equation

CC22HH44 + H + H2 2 = C = C22HH6 6 H = ?H = ?

Hess’s Law Solver would give Hess’s Law Solver would give

1 x [ 1 x [ CC22HH44 + 3O + 3O2 2 = 2CO= 2CO22 + 2H + 2H22OO H = - 1401 kJ H = - 1401 kJ ]]

-0.5 x [-0.5 x [ 2C2C22HH66 + 7O + 7O22 = 4CO = 4CO22 + 6H + 6H22OO H = - 3100 kJH = - 3100 kJ ]]

+0.5 x [+0.5 x [ 2H2H22 + O + O22 = 2H = 2H22OO H = - 572 kJ H = - 572 kJ ]]

----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

CC22HH44 + H + H2 2 = C = C22HH6 6 H = - 137 kJH = - 137 kJ

In more complex situations, finding the proper combination is not always straightforward.In more complex situations, finding the proper combination is not always straightforward.

This utility can be used to combine any set of equations in other fields This utility can be used to combine any set of equations in other fields such as Chemical Kinetics and Mechanistic Studies.such as Chemical Kinetics and Mechanistic Studies.

What Can Hess’s Law Solver Do?

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Standard Solution Preparation UtilityStandard Solution Preparation Utility

Saves the bench chemist time, helps eliminate errors when preparing Saves the bench chemist time, helps eliminate errors when preparing standard solutions, saves money, improve the efficiency of laboratory standard solutions, saves money, improve the efficiency of laboratory practice and ensures accurate results.practice and ensures accurate results.

Calculates the amounts required to prepare standard solutions in Calculates the amounts required to prepare standard solutions in aqueous and non-aqueous solvents. aqueous and non-aqueous solvents. No need to calculate the molar No need to calculate the molar masses of solute and solvent, just enter the formulas. masses of solute and solvent, just enter the formulas.

The following concentration types are supported:The following concentration types are supported: Molar (mol/L) Molar (mol/L) (molarity)(molarity) Molal (mol/kg solvent) Molal (mol/kg solvent) (molality)(molality) Mole fraction Mole fraction Mole percent (mol%) Mole percent (mol%) Weight Fraction (w/w) Weight Fraction (w/w) Weight Percent (w%) Weight Percent (w%) Weight / Volume (g/mL) Weight / Volume (g/mL) Part Per Million (ppm) Part Per Million (ppm) Part Per Billion (ppb) Part Per Billion (ppb)

What Can Standard Solution PreparationStandard Solution Preparation Utility Do?

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Concentration Scales Conversion Concentration Scales Conversion UtilityUtility

Provides an easy inter-conversion among all common concentration units

Periodic Table 2.0Periodic Table 2.0

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Periodic Table 2.0 is fully integrated in AcuraCHEM 2.0, and also available as a stand-alone application

AcuraPeriodicTable 2.0 is the most comprehensive source of reliable AcuraPeriodicTable 2.0 is the most comprehensive source of reliable data for all known chemical elements. data for all known chemical elements.

Over 100 elemental properties are listed for each element.Over 100 elemental properties are listed for each element.

Plotting Capability for over 30 properties Plotting Capability for over 30 properties

Elemental properties are categorized into Elemental properties are categorized into GeneralGeneral, , ChemicalChemical, , PhysicalPhysical, , ElectronicElectronic, , GeologicalGeological, , MineralMineral, , BiologicalBiological, , NuclearNuclear and so forth. and so forth.

Natural & Commercial Sources, World Production, Abundances and Natural & Commercial Sources, World Production, Abundances and World Production is listed for each element World Production is listed for each element

User-controlled display of numerical data . The measurement units User-controlled display of numerical data . The measurement units are fully customizable; are fully customizable; you may, for example, change all radii from SI you may, for example, change all radii from SI units (meters or pico-meters) to Angstroms, or you may use the old cal units (meters or pico-meters) to Angstroms, or you may use the old cal (or kcal) for the energy instead of the default joule and so on.. (or kcal) for the energy instead of the default joule and so on..

The capability to generate and view a detailed HTML report suitable for The capability to generate and view a detailed HTML report suitable for display, printing and Web publishing of partial or full elemental data display, printing and Web publishing of partial or full elemental data

Easy navigation and display of elemental dataEasy navigation and display of elemental data

Why Acurasoft Periodic Table 2.0 is Unique?

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Element Data are Categorized into:Element Data are Categorized into:

General Properties: General Properties: Discovery, Description, Uses, CAS Registry, Radii etc.. Discovery, Description, Uses, CAS Registry, Radii etc..

Chemical Properties: Chemical Properties: Ionic radii, Standard Reduction Potentials, Effective Nuclear Charge, Electronegativity, Ionic radii, Standard Reduction Potentials, Effective Nuclear Charge, Electronegativity, Oxidation States etc. Oxidation States etc.

Physical Properties: Physical Properties: Thermal, Mechanical, Electrical and Thermo-chemical Properties etc. Thermal, Mechanical, Electrical and Thermo-chemical Properties etc.

Electronic Properties:Electronic Properties:Ground State Electron Configuration, Ground State Term Symbol, Electron Affinity, Ground State Electron Configuration, Ground State Term Symbol, Electron Affinity, Ionization Energies, Electron Binding Energies, Atomic Spectral Lines Ionization Energies, Electron Binding Energies, Atomic Spectral Lines

Crystal Properties: Crystal Properties: Crystal Structures, Cell Dimensions, Space Groups etc. Crystal Structures, Cell Dimensions, Space Groups etc.

Geological Data: Geological Data: Minerals, Main Ores, Mining Areas etc. Minerals, Main Ores, Mining Areas etc.

Biological Data: Biological Data: Biochemical & Biological Role, Hazards, Levels in Human Body, Toxicity Biochemical & Biological Role, Hazards, Levels in Human Body, Toxicity

Sources: Sources: Sources, Abundances, World Production, World Reserves Sources, Abundances, World Production, World Reserves

Nuclear Properties: Nuclear Properties: Isotopes NMR Data Isotopes NMR Data

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Sample Screen Shots of Element’s Sample Screen Shots of Element’s DataData

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Sample Screen Shots of Element’s DataSample Screen Shots of Element’s Data

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Auto-generated HTML Element’s Data ReportAuto-generated HTML Element’s Data Report

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Sample Plot of Element’s DataSample Plot of Element’s Data

AcuraHAcuraHüückel 1.2ckel 1.2AcuraHAcuraHüückel 1.2 is a Quantum Chemistry program ckel 1.2 is a Quantum Chemistry program based on Hbased on Hüückel Molecular Orbital Theoryckel Molecular Orbital Theory

AcuraHAcuraHüückel 1.2 calculates ckel 1.2 calculates -Molecular Orbitals -Molecular Orbitals and and -Energy Levels in Conjugated Organic -Energy Levels in Conjugated Organic Molecules containing C and heteroatoms (N, O, B, Molecules containing C and heteroatoms (N, O, B, F, Cl and Br) F, Cl and Br)

This product is a valuable educational tool in This product is a valuable educational tool in quantum chemistry and organic chemistry coursesquantum chemistry and organic chemistry courses

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AcuraHückel 1.2

AcuraHAcuraHüückel 1.2 Featuresckel 1.2 FeaturesSimplified input data; only atom's type and connectivitySimplified input data; only atom's type and connectivity

Organic Molecules with Carbon and heteroatoms such Organic Molecules with Carbon and heteroatoms such as Boron, Nitrogen, Oxygen, Fluorine, Chlorine, Bromine, as Boron, Nitrogen, Oxygen, Fluorine, Chlorine, Bromine, etc. are supportedetc. are supported

Hückel 1.2 accepts neutral molecules and charged Hückel 1.2 accepts neutral molecules and charged species with odd or even number of electronsspecies with odd or even number of electrons

Hückel 1.2 plots MO energy level diagram with electron Hückel 1.2 plots MO energy level diagram with electron occupations. The diagram may be printed or saved as occupations. The diagram may be printed or saved as JPEG or PNG image JPEG or PNG image

Save input data and results of calculations in ASCII filesSave input data and results of calculations in ASCII files

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AcuraHückel 1.2

• Easy input

• Detailed Informative Output

Diagrams fully Customizable

JPEG or PNG Image Output

AcuraHAcuraHüückel 1.2 Calculatesckel 1.2 Calculates-Molecular Orbital Coefficients (eigen functions) -Molecular Orbital Coefficients (eigen functions)

-Electron Energy Levels (eigen values) -Electron Energy Levels (eigen values)

Total Total -Electronic Energy-Electronic Energy

-Charge Densities and -Charge Densities and -Bond Orders-Bond Orders

Estimated C-C Bond Lengths Estimated C-C Bond Lengths

Coulson’s Free-Valence IndexCoulson’s Free-Valence Index

Atom-Atom Polarizability IndexAtom-Atom Polarizability Index

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