Charge Distributions and Chemical Effects [E-Book] : A New Approach to the Electronic Structure and Energy of Molecules / by Sándor Fliszár.
The energy of a molecule can be studied with the help of quantum theory, a satisfactory approach because it involves only basic and clearly identified physical concepts. In an entirely different approach, the molecular energy can be broken down into individual contributions reflecting chemical bonds...
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Full text |
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Personal Name(s): | Fliszár, Sándor, author |
Imprint: |
New York, NY :
Springer New York,
1983
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Physical Description: |
205 p. online resource. |
Note: |
englisch |
ISBN: |
9781461255758 |
DOI: |
10.1007/978-1-4612-5575-8 |
Subject (LOC): |
- 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.