Atomic Charges, Bond Properties, and Molecular Energies

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ISBN: 9780470376225 | 0470376228
Cover: Hardcover
Copyright: 11/24/2008

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The first book to cover conceptual quantum chemistry, Atomic Charges, Bond Properties, and Molecular Energies deftly explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies, which are relevant in reactivity problems. This unique first-hand, self-contained presentation develops relatively uncomplicated but physically meaningful approaches to molecular properties by providing derivations of all the required formulas from scratch, developed in Professor Fliszar's laboratory. This book is vitally relevant to organic- and biochemists, molecular biologists, materials scientists, and nanoscientists.

Preface	p. IX
Dedication and Acknowledgments	p. XI
Charge Distributions	p. 1
Introduction	p. 3
The Bond Energy Model	p. 3
Scope	p. 5
Theoretical Background	p. 9
The Hartree-Fock Approximation	p. 9
Hartree-Fock-Roothaan Orbitals	p. 12
Configuration Interaction Calculations	p. 12
Core and Valence Electrons	p. 17
Introduction	p. 17
Atomic Core and Valence Regions	p. 18
The Valence Region Energy of Atoms	p. 25
Summary	p. 34
The Valence Region of Molecules	p. 35
Model	p. 35
The Core-Valence Separation in Real Space	p. 36
Formula for the Valence Region Energy	p. 40
Interface with the Orbital Model	p. 43
Approximation for the Valence Energy	p. 46
Perturbation of the Valence Region	p. 49
Summary	p. 50
Inductive Effects; Atomic Charges	p. 53
Introduction	p. 53
The Inductive Effects	p. 54
Meaningful Atomic Charges	p. 58
Selected Reference Net Atomic Charges	p. 61
Atomic Charges and NMR Shifts	p. 65
Scope	p. 65
Introduction	p. 66
Merits of Charge-Shift Relationships	p. 66
Aromatic Hydrocarbons	p. 68
Relationships Involving sp[superscript 3] Carbon Atoms	p. 72
Relationships Involving Olefinic Carbons	p. 74
Carbon Bonded to Nitrogen or Oxygen	p. 76
Correlations Involving N-15 NMR Shifts	p. 77
Correlations Involving O-17 Atoms	p. 83
Summary	p. 86
Charges and Ionization Potentials	p. 89
Conclusion	p. 91
Population Analysis	p. 93
The Standard Mulliken Formula	p. 93
Modified Population Analysis	p. 94
An Adequate Approximation	p. 95
Conclusions	p. 97
Chemical Bonds: Energy Calculations	p. 99
Thermochemical Formulas	p. 101
Basic Formulas	p. 101
Zero-Point and Heat Content Energies	p. 103
Concluding Remarks	p. 110
The Chemical Bond: Theory (I)	p. 113
Synopsis	p. 113
Nonbonded Interactions	p. 115
Reference Bonds	p. 117
Bond Energy: Working Formulas	p. 120
Basic Theoretical Parameters	p. 126
Saturated Molecules	p. 128
The Chemical Bond: Theory (II)	p. 133
Valence Atomic Orbital Centroids	p. 134
Unsaturated Systems	p. 141
Recapitulation	p. 148
Bond Dissociation Energies	p. 151
Scope	p. 151
Theory	p. 152
Nonbonded Interactions	p. 156
Selected Reorganizational Energies	p. 157
Applications	p. 158
Conclusion	p. 166
Applications	p. 167
Saturated Hydrocarbons	p. 169
Acyclic Alkanes	p. 169
Cycloalkanes	p. 171
Unsaturated Hydrocarbons	p. 177
Olefins	p. 177
Aromatic Molecules	p. 182
Nitrogen-Containing Molecules	p. 189
Amines: Charges of the Carbon Atoms	p. 189
Nitrogen Charges and Bond Energies	p. 190
Results	p. 194
Oxygen-Containing Molecules	p. 197
Ethers	p. 197
Alcohols	p. 199
Carbonyl Compounds	p. 201
Perspectives	p. 205
Working Formulas	p. 207
Charge-NMR Shift Correlations	p. 207
General Energy Formulas	p. 209
Bond Energy Formulas	p. 213
Bibliography	p. 219
Index	p. 231
Table of Contents provided by Ingram. All Rights Reserved.

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Atomic Charges, Bond Properties, and Molecular Energies

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