Charge Distributions and Chemical Effects: A New Approach to the Electronic Structure and Energy of Molecules
Autor S. Fliszaren Limba Engleză Paperback – 5 noi 2011
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Specificații
ISBN-13: 9781461255772
ISBN-10: 1461255775
Pagini: 224
Ilustrații: 205 p.
Dimensiuni: 155 x 235 x 12 mm
Greutate: 0.32 kg
Ediția:Softcover reprint of the original 1st ed. 1983
Editura: Springer
Colecția Springer
Locul publicării:New York, NY, United States
ISBN-10: 1461255775
Pagini: 224
Ilustrații: 205 p.
Dimensiuni: 155 x 235 x 12 mm
Greutate: 0.32 kg
Ediția:Softcover reprint of the original 1st ed. 1983
Editura: Springer
Colecția Springer
Locul publicării:New York, NY, United States
Public țintă
ResearchCuprins
1 Electronic Charge Distributions.- Electron Population Analysis.- Basis Functions.- 2 Charge Analysis of Simple Alkanes.- Inductive Effects of Alkyl Groups.- Back-Calculation of Atomic Charges from the Inductive Effects.- Comparison with Theoretical Population Analyses.- Conclusions.- 3 A Modified Population Analysis.- Criterion for Selecting a Theoretical Method for the Study of Molecular Properties Involving Charges.- A Modified Population Analysis.- Numerical Comparisons of Atomic Charges.- The “Most Even Electron Distribution”.- On the Precision of Theoretical Charges.- Inductive Effects and Charge Distributions.- Conclusions.- 4 Charge Analyses Involving Nuclear Magnetic Resonance Shifts.- Relationships between Nuclear Magnetic Resonance Shifts and Atomic Charges.- Charge-Shift Relationships Involving sp2 Carbon Atoms.- Relationships Involving sp3 Carbon Atoms.- Relationships Involving Oxygen Atoms.- Charge Analyses.- Conclusions.- 5 The Molecular Energy, A Theory of Electron Density.- The Molecule in its Hypothetical Vibrationless State.- Energy Components in Isolated Atoms.- Relationships between Electronic, Orbital, and Total Energies in Molecules.- Binding of an Atom in a Molecule.- Non-Transferability of Bond Energy Terms.- Charge Dependence of Chemical Binding.- Evaluation of the aij Parameters.- Physical Interpretation of the aij Parameters.- Summary.- 6 Energy Analysis of Saturated Hydrocarbons.- The Boat and Chair Forms of Cyclohexane.- General Formulas for Saturated Hydrocarbons.- Definition of Charges Satisfying Eqs. 5.46–5.48.- Numerical Applications: Saturated Hydrocarbons.- Nonbonded Interaction Energies.- Approximate ?Em2Calculations of Saturated Hydrocarbons.- Conclusions.- 7 On the Role of Vibrational Energies.- Outline of Calculations.-Noncyclic Alkanes.- Cycloalkanes.- Ethylenic Hydrocarbons.- Carbonyl Compounds.- Ethers.- On the Quasi-Additivity of Vibrational Energies.- Ring Strain and Vibrational Energies.- Summary.- 8 Unsaturated Hydrocarbons.- Energy Formula for CnH2n Olefins.- Numerical Applications: CnH2n Olefins.- Bond-by-Bond Calculation of Olefins.- Exo- vs. Endocyclic Double Bonds.- Dienes, Allenes, Alkynes and Benzene.- Conclusions.- 9 Energy Analysis of Oxygen-Containing Compounds.- Charge Normalization.- Ethers.- Carbonyl Compounds.- Conclusions.- 10 Conclusion and Assessment.- Charge Distributions.- Molecular Energies.- Appendix Summary of Final Equations and Input Parameters.- Author Index.