Modern molecular orbital theory for organic chemists:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Englewood Cliffs, N.J.
Prentice-Hall
1975
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| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XIV, 305 S. graph. Darst. |
Internformat
MARC
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| 245 | 1 | 0 | |a Modern molecular orbital theory for organic chemists |
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Datensatz im Suchindex
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|---|---|
| adam_text | WESTON T J3ORDEN
University of Washington
Modern Molecular
Orbital Theory
for
Organic Chemists
PRENTICE-HALL, INC
Englewood Cliffs, New Jersey
Contents
Preface xi
1 Hiickel Theory—
A Semiquantitative Model of Bonding
The Hydrogen Molecule, 1
Use of Molecular Symmetry, 7
The Parameters ft, fi, and S, 8
The Origin of Bond Formation
in the Hydrogen Molecule, 13
Summary, 16
Further Reading, 17
2 Application of Huckel Theory
to Di and Triatomic Molecules 18
Homonuclear Diatomics, 18
Heteronuclear Diatomics, 26
The Geometry of Triatomics—
Perturbation Theory, 29
Summary, 38
Appendix, 39
Further Reading, 40
vii
viii Contents
3 Application of Hiickel Theory to the Pi
Systems of Unsaturated Organic Molecules 42
Ethylene, 42
Allyl, 44
Butadiene, 46
Cyclobutadiene, 49
Benzene, 55
Aromaticity and the 4« + 2 Rule, 58
Effect of the Sigma Bonds on the Total Energy, 62
Resonance Energy of Benzene and the Estimation of p0, 67
Limitations to the Validity of the 4« + 2 Rule, 73
Perturbation Treatment for Large % Systems, 78
Alternant Hydrocarbons, 85
Applications of PMO Theory, 88
The NBMO s of [4n]Annulenes, 95
Some Further Applications of
the Theorems for Odd AH s, 98
Relationship Between Resonance
and Molecular Orbital Theory, 101
Appendix, 103
Further Reading, 104
4 The Woodward-Hoffmann Rules for Pericyclic
Reactions 105
Cycloaddition Reactions, 106
Sigmatropic Reactions, 116
Electrocyclic Reactions, 119
Mobius Systems and Generalized Rules
for Pericyclic Reactions, 122
Violations, 127 , ,
Effects of Through-Space and
Through-Bond Interactions, 129
Further Reading, 133
5 Some Failings of Hiickel Theory 135
Theoretical Critique of the Hiickel Method, 136
Electronic Spectra of Alternant Hydrocarbons, 138
Electron Paramagnetic Resonance (EPR)
Spectra of Alternant Hydrocarbons, 147
Further Reading, 153
Contents ix
6 A More Rigorous Treatment of Operators
and Their Eigenfunctions—Group Theory 154
Eigenvalue Problems, 154
Some Operators Which Commute with the Hamiltonian, 158
Group Theory, 160
Antisymmetrization of Electronic Wavefunctions, 173
Separation of Electronic and Nuclear Wavefunctions—
Born-Oppenheimer Approximation, 179
Vibrationally Induced Mixing of Electronic Wavefunctions—
Use of the Symmetry of Molecular Vibrations, 180
Summary, 183
Further Reading, 185
7 Explicit Inclusion of Electron Repulsion in
the Hamiltonian—Pariser-Parr-Pople Theory 186
The n Electron Hamiltonian, 186
Ground State of Ethylene, 189
Excited States of Ethylene, 198
Butadiene, 204
Cyclobutadiene, 208
Cyclopentadienyl Cation, 214
A 4« Atom Rule for Singlet Ground States, 219
Excited States of Benzene—The Hole Formalism, 223
Summary, 224
Appendix, 226
Further Reading, 226
8 Molecular Orbitals from Self-Consistent Field
Theory 227
The Variational Principle, 228
Self-Consistent Field (SCF) Theory, 229
Symmetry in SCF Theory, 238
Comparison of Hiickel and SCF Theories, 240
Electron Correlation, 244
Summary, 247
Further Reading, 249
x Contents
9 Wavefunctions for Open-Shell Pi Systems 250
Dewar s Half-Electron Method, 251
Different Orbitals for Different Spins, 253
Spin Operators and Their Eigenfunctions, 256
Projection and Annihilation Operators, 263
Configuration Interaction Treatment
of Open-Shell Systems, 265
Summary, 271
Further Reading, 273
10 All-Valence Electron Calculations 274
Extended Hiickel Theory (EHT), 275
Inclusion of Electron Repulsion—Approximations, 278
The CNDO Method, 280
The INDO Method, 282
NDDO and Other Approximate Methods, 284
Ab Initio LCAO Calculations, 285
Summary, 287
Further Reading, 290
Index 293
|
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| spelling | Borden, Weston T. Verfasser aut Modern molecular orbital theory for organic chemists Englewood Cliffs, N.J. Prentice-Hall 1975 XIV, 305 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Chimie organique Orbites moléculaires Chemistry, Organic Models, Molecular Models, Structural Molecular orbitals Organische Chemie (DE-588)4043793-0 gnd rswk-swf MO-Theorie (DE-588)4170580-4 gnd rswk-swf MO-Theorie (DE-588)4170580-4 s Organische Chemie (DE-588)4043793-0 s DE-604 HEBIS Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=001280063&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Borden, Weston T. Modern molecular orbital theory for organic chemists Chimie organique Orbites moléculaires Chemistry, Organic Models, Molecular Models, Structural Molecular orbitals Organische Chemie (DE-588)4043793-0 gnd MO-Theorie (DE-588)4170580-4 gnd |
| subject_GND | (DE-588)4043793-0 (DE-588)4170580-4 |
| title | Modern molecular orbital theory for organic chemists |
| title_auth | Modern molecular orbital theory for organic chemists |
| title_exact_search | Modern molecular orbital theory for organic chemists |
| title_full | Modern molecular orbital theory for organic chemists |
| title_fullStr | Modern molecular orbital theory for organic chemists |
| title_full_unstemmed | Modern molecular orbital theory for organic chemists |
| title_short | Modern molecular orbital theory for organic chemists |
| title_sort | modern molecular orbital theory for organic chemists |
| topic | Chimie organique Orbites moléculaires Chemistry, Organic Models, Molecular Models, Structural Molecular orbitals Organische Chemie (DE-588)4043793-0 gnd MO-Theorie (DE-588)4170580-4 gnd |
| topic_facet | Chimie organique Orbites moléculaires Chemistry, Organic Models, Molecular Models, Structural Molecular orbitals Organische Chemie MO-Theorie |
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