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Scientific & Educational Software by Acurasoft CANADA

Scientific & Educational Software by Acurasoft CANADA. www.acurasoft.com. Acurasoft Chemistry Software. AcuraCHEM 2.0

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Scientific & Educational Software by Acurasoft CANADA

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  1. Scientific & Educational Software byAcurasoft CANADA www.acurasoft.com

  2. Acurasoft Chemistry Software • AcuraCHEM 2.0 The premium collection of powerful tools designed and developed by professional chemists to fulfill the growing needs of chemists, researchers, educators and students for time-saving computational tools. Chemists no longer need to waste precious time on routine calculations and may devote their valuable time on productive activities. • AcuraPeriodicTable 2.0 A stand-alone comprehensive periodic table of the elements, listing over 100 properties with added functionality to plot over 30 atomic properties. The ultimate source of reliable data on all known chemical elements. • AcuraHückel 1.2 A Hückel Molecular Orbital Calculator for the quantum chemical calculation of -electron Molecular Orbitals and -Energy levels in Conjugated Organic Molecules containing Carbon and hetero-atoms including B, N, O, F, Cl, Br, .. This product is a valuable educational tool in quantum chemistry and organic chemistry courses. www.acurasoft.com

  3. AcuraCHEM 2.0 www.acurasoft.com

  4. AcuraCHEM 2.0 Features : • Powerful Equation Balancing Utility • Versatile Equation Stoichiometry Workpad • Built-in Comprehensive Periodic Table • Formula Molar Mass Composition Calculator • Standard Solution Preparation Utility • Concentration Scale Conversion Utility • Hess’s Law Solver – Combine Equations Utility • Fully Customizable Settings • and More ….. www.acurasoft.com

  5. Equation Balancing Utility www.acurasoft.com

  6. What Can Equation Balancing Utility Do? • Balance any ordinary chemical equation as complex as : H2 + Ca(CN)2+ NaAlF4+ FeSO4+ MgSiO3+ KI + H3PO4+ PbCrO4+ BrCl + CF2Cl2+ SO2= PbBr2+ CrCl3+ MgCO3+ KAl(OH)4+ Fe(SCN)3+ PI3+ Na2SiO3+ CaF2+ H2O 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: 88H2+15Ca(CN)2+6NaAlF4+10FeSO4+3MgSiO3+6KI +2H3PO4+6PbCrO4+12BrCl +3CF2Cl2+20SO2= 6PbBr2+6CrCl3+3MgCO3+ 6KAl(OH)4+10Fe(SCN)3+2PI3 +3Na2SiO3 +15CaF2+79H2O 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? AcuraCHEM 2.0 allows you to do all that very easily, very efficiently and accurately. • Balance Oxidation-Reduction Equations: Even the simplest oxidation-reduction, may require many steps to balance : MnO4- + SO32- + H2OMnO2 + SO42-+ OH- (Basic solution) Balanced:2MnO4-1+ 3SO32- + H2O = 2MnO2 + 3SO42- + 2OH- • Check a Balanced Equation • Generate Possible Equations from a List of Formulas (See Next Slide) www.acurasoft.com

  7. What Can Equation Balancing Utility Do?(continued) • Generate Possible Equations from a List of Formulas Even with the following long list of formulas: H2 , Ca(CN)2, NaAlF4, FeSO4, MgSiO3, KI , H3PO4, PbCrO4, BrCl , CF2Cl2, SO2, PbBr2, CrCl3, MgCO3, KAl(OH)4, Fe(SCN)3, PI3, Na2SiO3, CaF2, H2O AcuraCHEM 2.0 is able to generate the correct unique balanced equation : 88H2+15Ca(CN)2+6NaAlF4+10FeSO4+3MgSiO3+6KI +2H3PO4+6PbCrO4+12BrCl +3CF2Cl2+20SO2= 6PbBr2+6CrCl3+3MgCO3+ 6KAl(OH)4+10Fe(SCN)3+2PI3 +3Na2SiO3 +15CaF2+79H2O In some cases, however, a list of formulas may generate more than one possible solution, as in the following example: ClO2-1, H3O+1, Cl2 , H2O , ClO2 , ClO3-1 AcuraCHEM 2.0 predicts 2 possible solutions which are NOT unique. 1) 8ClO2-1+8H3O+1= Cl2+12H2O +6ClO2 2) 5ClO2-1+2H3O+1= Cl2+3H2O +3ClO3-1 Any linear combination is also a valid solution. You may use AcuraCHEM Hess’s Law Solver Utility to find any particular solution. • Import Equations • Save Results of Balanced Equations www.acurasoft.com

  8. Equation Stoichiometry Utility www.acurasoft.com

  9. What Can Equation Stoichiometry Utility Do? • Carry out stoichiometric calculations on any balanced chemical equation • Solve stoichiometric problems with one or more reactants and/or products and determine cases of limiting reactants automatically. • Easy input of balanced equations in ASCII format. One may paste the equation into the input box from other sources or from the AcuraCHEM Balance Equation Utility • AcuraCHEM 2.0 is provided with hundreds of useful equations frequently used in the Analytical Chemistry Laboratory, which can be imported to this utility. • You may build a library of your own analytical equations • Stoichiometric calculations may be carried out with moles, grams or mL of standard molar solutions with any concentration. • 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 processor (Word) or a text editor (e.g. notepad). www.acurasoft.com

  10. Formula Molar Mass Composition Calculator www.acurasoft.com

  11. What Can Molar Mass Composition Calculator Do? • Calculate the Molar Mass ( molecular weight) of any chemical formula • An intelligent AcuraCHEM formula parser would allow the use of any number of nested brackets. For a complex formula like [Cr(N2H4CO)6]4 [Cr(CN)6]3 AcuraCHEM 2.0 gives : Molar Mass = 2273.6274 g/mol     Percent Composition: 7 Chromium %Cr = 16.008  66 Nitrogen %N = 40.659  96 Hydrogen %H = 4.256  42 Carbon %C = 22.188 number of atoms • Convert g  moles for the given formula • Save Results of Molar Mass Composition calculations www.acurasoft.com

  12. Hess’s Law Solver – Combine Equations www.acurasoft.com

  13. What Can Hess’s Law Solver Do? • Applications involving Hess’s Law of Heat Summation . • Carry out Linear Combination of a set of equations to produce a target equation. For a simple example, C2H4 + 3O2 = 2CO2 + 2H2OH = - 1401 kJ 2C2H6 + 7O2 = 4CO2 + 6H2OH = - 3100 kJ 2H2 + O2 = 2H2OH = - 572 kJ To combine these equation to get the target equation C2H4 + H2 = C2H6 H = ? Hess’s Law Solver would give 1 x [ C2H4 + 3O2 = 2CO2 + 2H2OH = - 1401 kJ ] -0.5 x [2C2H6 + 7O2 = 4CO2 + 6H2OH = - 3100 kJ] +0.5 x [2H2 + O2 = 2H2OH = - 572 kJ ] -------------------------------------------------------------------------------------------------------- C2H4 + H2 = C2H6 H = - 137 kJ 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 such as Chemical Kinetics and Mechanistic Studies. www.acurasoft.com

  14. Standard Solution Preparation Utility www.acurasoft.com

  15. What Can Standard Solution Preparation Utility Do? • Saves the bench chemist time, helps eliminate errors when preparing standard solutions, saves money, improve the efficiency of laboratory practice and ensures accurate results. • Calculates the amounts required to prepare standard solutions in aqueous and non-aqueous solvents. No need to calculate the molar masses of solute and solvent, just enter the formulas. • The following concentration types are supported: • Molar (mol/L) (molarity) • Molal (mol/kg solvent) (molality) • Mole fraction • Mole percent (mol%) • Weight Fraction (w/w) • Weight Percent (w%) • Weight / Volume (g/mL) • Part Per Million (ppm) • Part Per Billion (ppb) www.acurasoft.com

  16. Concentration Scales Conversion Utility Provides an easy inter-conversion among all common concentration units www.acurasoft.com

  17. Periodic Table 2.0 Periodic Table 2.0 is fully integrated in AcuraCHEM 2.0, and also available as a stand-alone application www.acurasoft.com

  18. Why Acurasoft Periodic Table 2.0 is Unique? • AcuraPeriodicTable 2.0 is the most comprehensive source of reliable data for all known chemical elements. • Over 100 elemental properties are listed for each element. • Plotting Capability for over 30 properties • Elemental properties are categorized into General, Chemical, Physical, Electronic, Geological, Mineral, Biological, Nuclear and so forth. • Natural & Commercial Sources, World Production, Abundances and World Production is listed for each element • User-controlled display of numerical data . The measurement units are fully customizable; you may, for example, change all radii from SI 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.. • The capability to generate and view a detailed HTML report suitable for display, printing and Web publishing of partial or full elemental data • Easy navigation and display of elemental data www.acurasoft.com

  19. Element Data are Categorized into: • General Properties: Discovery, Description, Uses, CAS Registry, Radii etc.. • Chemical Properties: Ionic radii, Standard Reduction Potentials, Effective Nuclear Charge, Electronegativity, Oxidation States etc. • Physical Properties: Thermal, Mechanical, Electrical and Thermo-chemical Properties etc. • Electronic Properties:Ground State Electron Configuration, Ground State Term Symbol, Electron Affinity, Ionization Energies, Electron Binding Energies, Atomic Spectral Lines • Crystal Properties: Crystal Structures, Cell Dimensions, Space Groups etc. • Geological Data: Minerals, Main Ores, Mining Areas etc. • Biological Data: Biochemical & Biological Role, Hazards, Levels in Human Body, Toxicity • Sources: Sources, Abundances, World Production, World Reserves • Nuclear Properties: Isotopes NMR Data www.acurasoft.com

  20. Sample Screen Shots of Element’s Data www.acurasoft.com

  21. Sample Screen Shots of Element’s Data www.acurasoft.com

  22. Auto-generated HTML Element’s Data Report www.acurasoft.com

  23. Sample Plot of Element’s Data www.acurasoft.com

  24. AcuraHückel 1.2 • AcuraHückel 1.2 is a Quantum Chemistry program based on Hückel Molecular Orbital Theory • AcuraHückel 1.2 calculates -Molecular Orbitals and -Energy Levels in Conjugated Organic Molecules containing C and heteroatoms (N, O, B, F, Cl and Br) • This product is a valuable educational tool in quantum chemistry and organic chemistry courses www.acurasoft.com

  25. AcuraHückel 1.2 www.acurasoft.com

  26. AcuraHückel 1.2 Features • Simplified input data; only atom's type and connectivity • Organic Molecules with Carbon and heteroatoms such as Boron, Nitrogen, Oxygen, Fluorine, Chlorine, Bromine, etc. are supported • Hückel 1.2 accepts neutral molecules and charged species with odd or even number of electrons • Hückel 1.2 plots MO energy level diagram with electron occupations. The diagram may be printed or saved as JPEG or PNG image • Save input data and results of calculations in ASCII files www.acurasoft.com

  27. AcuraHückel 1.2 • Easy input • Detailed Informative Output Diagrams fully Customizable JPEG or PNG Image Output www.acurasoft.com

  28. AcuraHückel 1.2 Calculates • -Molecular Orbital Coefficients (eigen functions) • -Electron Energy Levels (eigen values) • Total -Electronic Energy • -Charge Densities and -Bond Orders • Estimated C-C Bond Lengths • Coulson’s Free-Valence Index • Atom-Atom Polarizability Index www.acurasoft.com

  29. Thank you for Your interest in Acurasoft Scientific Products www.acurasoft.com

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