Atomic charges, bond properties, and molecular energies:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Hoboken, N.J.
Wiley
2009
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Includes index. |
| Beschreibung: | XII, 234 S. graph. Darst. |
| ISBN: | 9780470376225 |
Internformat
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| 245 | 1 | 0 | |a Atomic charges, bond properties, and molecular energies |c Sándor Fliszár |
| 264 | 1 | |a Hoboken, N.J. |b Wiley |c 2009 | |
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Datensatz im Suchindex
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|---|---|
| adam_text | Titel: Atomic charges, bond properties, and molecular energies
Autor: Fliszár, Sándor
Jahr: 2009
CONTENTS
PREFACE IX
DEDICATION AND ACKNOWLEDGMENTS XI
I CHARGE DISTRIBUTIONS 1
1 INTRODUCTION 3
1.1 The Bond Energy Model / 3
1.2 Scope / 5
2 THEORETICAL BACKGROUND 9
2.1 The Hartree-Fock Approximation / 9
2.2 Hartree-Fock-Roothaan Orbitals / 12
2.3 Configuration Interaction Calculations / 12
3 CORE AND VALENCE ELECTRONS 17
3.1 Introduction / 17
3.2 Atomic Core and Valence Regions / 18
3.3 The Valence Region Energy of Atoms / 25
3.4 Summary / 34
v
Vi CONTENTS
4 THE VALENCE REGION OF MOLECULES 35
4.1 Model / 35
4.2 The Core-Valence Separation in Real Space / 36
4.3 Formula for the Valence Region Energy / 40
4.4 Interface with the Orbital Model / 43
4.5 Approximation for the Valence Energy / 46
4.6 Perturbation of the Valence Region / 49
4.7 Summary / 50
5 INDUCTIVE EFFECTS; ATOMIC CHARGES 53
5.1 Introduction / 53
5.2 The Inductive Effects / 54
5.3 Meaningful Atomic Charges / 58
5.4 Selected Reference Net Atomic Charges / 61
6 ATOMIC CHARGES AND NMR SHIFTS 65
6.1 Scope / 65
6.2 Introduction / 66
6.3 Merits of Charge-Shift Relationships / 66
6.4 Aromatic Hydrocarbons / 68
6.5 Relationships Involving sp3 Carbon Atoms / 72
6.6 Relationships Involving Olefinic Carbons / 74
6.7 Carbon Bonded to Nitrogen or Oxygen / 76
6.8 Correlations Involving N-15 NMR Shifts / 77
6.9 Correlations Involving 0-17 Atoms / 83
6.10 Summary / 86
7 CHARGES AND IONIZATION POTENTIALS 89
7.1 Conclusion / 91
8 POPULATION ANALYSIS 93
8.1 The Standard Mulliken Formula / 93
8.2 Modified Population Analysis / 94
8.3 An Adequate Approximation / 95
8.4 Conclusions / 97
CONTENTS VÜ
II CHEMICAL BONDS: ENERGY CALCULATIONS 99
9 THERMOCHEMICAL FORMULAS 101
9.1 Basic Formulas / 101
9.2 Zero-Point and Heat Content Energies / 103
9.3 Concluding Remarks / 110
10 THE CHEMICAL BOND: THEORY (I) 113
10.1 Synopsis / 113
10.2 Nonbonded Interactions / 115
10.3 Reference Bonds / 117
10.4 Bond Energy: Working Formulas / 120
10.5 Basic Theoretical Parameters / 126
10.6 Saturated Molecules / 128
11 THE CHEMICAL BOND: THEORY (II) 133
11.1 Valence Atomic Orbital Centroids / 134
11.2 Unsaturated Systems / 141
11.3 Recapitulation / 148
12 BOND DISSOCIATION ENERGIES 151
12.1 Scope / 151
12.2 Theory / 152
12.3 Nonbonded Interactions / 156
12.4 Selected Reorganizational Energies / 157
12.5 Applications / 158
12.6 Conclusion / 166
III APPLICATIONS 167
13 SATURATED HYDROCARBONS 169
13.1 Acyclic Alkanes / 169
13.2 Cycloalkanes / 171
VÜi CONTENTS
14 UNSATURATED HYDROCARBONS 177
14.1 Olefins / 177
14.2 Aromatic Molecules / 182
15 NITROGEN-CONTAINING MOLECULES 189
15.1 Amines: Charges of the Carbon Atoms / 189
15.2 Nitrogen Charges and Bond Energies / 190
15.3 Results / 194
16 OXYGEN-CONTAINING MOLECULES 197
16.1 Ethers / 197
16.2 Alcohols / 199
16.3 Carbonyl Compounds / 201
17 PERSPECTIVES 205
APPENDIX: WORKING FORMULAS 207
A.l Charge - NMR Shift Correlations / 207
A.2 General Energy Formulas / 209
A.3 Bond Energy Formulas / 213
BIBLIOGRAPHY 219
INDEX 231
|
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| illustrated | Illustrated |
| indexdate | 2024-07-09T21:35:50Z |
| institution | BVB |
| isbn | 9780470376225 |
| language | English |
| lccn | 2008021431 |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-017383342 |
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| physical | XII, 234 S. graph. Darst. |
| publishDate | 2009 |
| publishDateSearch | 2009 |
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| spelling | Fliszár, Sándor Verfasser aut Atomic charges, bond properties, and molecular energies Sándor Fliszár Hoboken, N.J. Wiley 2009 XII, 234 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Includes index. Chemical bonds Chemische Bindung (DE-588)4009843-6 gnd rswk-swf Theoretische Anorganische Chemie (DE-588)4185094-4 gnd rswk-swf Chemische Bindung (DE-588)4009843-6 s Theoretische Anorganische Chemie (DE-588)4185094-4 s DE-604 HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=017383342&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Fliszár, Sándor Atomic charges, bond properties, and molecular energies Chemical bonds Chemische Bindung (DE-588)4009843-6 gnd Theoretische Anorganische Chemie (DE-588)4185094-4 gnd |
| subject_GND | (DE-588)4009843-6 (DE-588)4185094-4 |
| title | Atomic charges, bond properties, and molecular energies |
| title_auth | Atomic charges, bond properties, and molecular energies |
| title_exact_search | Atomic charges, bond properties, and molecular energies |
| title_full | Atomic charges, bond properties, and molecular energies Sándor Fliszár |
| title_fullStr | Atomic charges, bond properties, and molecular energies Sándor Fliszár |
| title_full_unstemmed | Atomic charges, bond properties, and molecular energies Sándor Fliszár |
| title_short | Atomic charges, bond properties, and molecular energies |
| title_sort | atomic charges bond properties and molecular energies |
| topic | Chemical bonds Chemische Bindung (DE-588)4009843-6 gnd Theoretische Anorganische Chemie (DE-588)4185094-4 gnd |
| topic_facet | Chemical bonds Chemische Bindung Theoretische Anorganische Chemie |
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