Aromaticity and other conjugation effects:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Weinheim
Wiley-VCH
2012
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XIV, 452 S. zahlr. graph. Darst. |
| ISBN: | 9783527329465 3527329463 9783527329342 352732934X |
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| adam_text | IMAGE 1
CONTENTS
FOREWORD VII PREFACE XIII
1 CONJUGATED N SYSTEMS 1
1.1 LINEAR CONJUGATED POLYENES 1
1.1.1 GROUND STATE PROPERTIES O F CONJUGATED POLYENES 1 1.1.2
SPECTROSCOPIC PROPERTIES O F CONJUGATED POLYENES 6 1.1.3 SYMMETRIC
CYANINE DYES AND THE FEM MODEL 10 1.1.4 PHOTOELECTRON SPECTRA O F
CONJUGATED POLYENES 13 1.1.5 LONG POLYENE CHAINS (POLYACETYLENE) 15 1.2
CONJUGATED OLIGOALKYNES 17
1.2.1 GROUND STATE PROPERTIES O F CONJUGATED OLIGOALKYNES 17 1.2.2
ELECTRONIC ABSORPTION SPECTRA O F CONJUGATED OLIGOALKYNES 20 1.2.3
PHOTOELECTRON SPECTRA O F CONJUGATED OLIGOALKYNES 20 1.3 CONJUGATED
PLANAR MONOCYCLIC N SYSTEMS 22
1.3.1 HISTORICAL REMARKS 22
1.3.2 MO DESCRIPTION O F ANNULENES - ( 4N)N AND (4N+2)N ELECTRON SYSTEMS
24 1.4 CRITERIA FOR AROMATICITY 28
1.4.1 ESTIMATION O F H M O DEREALIZATION ENERGIES 28 1.4.2 DEWAR AND
HESS-SCHAAD RESONANCE ENERGIES 30 1.4.3 THERMOCHEMICAL APPROACH TO
AROMATICITY 32 1.4.4 ISODESMIC AND HOMODESMOTIC REACTIONS 34 1.4.5 RING
CURRENT EFFECTS 36
1.4.6 BOND INDICES (HOMA) 45
1.5 STRUCTURES O F MONOCYCLIC (4N+2)N AND (4N)N ANNULENES 46 1.5.1
EXPERIMENTAL DATA FOR BENZENE 46
1.5.2 WHY DOES BENZENE ADOPT D 6H A N D NOT DJH SYMMETRY? 47 1.5.3
STRUCTURES O F HIGHER (4N+2)N ANNULENES 53 1.5.4 STRUCTURES O F (4 N)N
ANNULENES - LESS SYMMETRY MORE STABILITY 56 1.6 CONJUGATED POLYCYCLIC
PLANAR N ELECTRON SYSTEMS 62 1.6.1 POLYCYCLIC AROMATIC N SYSTEMS 64
1.7 SUBSTITUENT EFFECTS 75
HTTP://D-NB.INFO/1011200554
IMAGE 2
X I CONTENTS
1.7.1
1.7.2
1.8 1 . 8 . 1
1 . 8 . 2
1.8.3
1.8.4
2
2.1 2.2
2 . 2 . 1
2 . 2 . 2
2.2.3
2.2.4 2.2.5 2.2.6 2.3
2.3.1 2.3.2 2.4 2.4.1
2.4.2
3
3.1 3.2
3.3
3.4
3.5 3.5.1 3.5.2 3.6
3.6.1 3.6.2 3.6.3
LINEAR FREE ENERGY RELATIONS 76 EFFECTS O F SUBSTITUENTS O N THE EXCITED
STATES O F AROMATIC MOLECULES 79 CONJUGATION IN TWO AND THREE DIMENSIONS
82
CONJUGATED PAH SHEETS AND GRAPHENE 83 BOWL-SHAPED POLYARENES AND
FULLERENES 8 7 HOOP-SHAPED N ELECTRON SYSTEMS 101 HEILBRONNER-MOBIUS
RINGS AND RIBBONS 110
REFERENCES 122
THROUGH-SPACE INTERACTIONS BETWEEN N SYSTEMS 133 HOMOCONJUGATION 133
TRANSANNULAR EFFECTS 135 DOUBLE BONDS AND CARBENIUM IONS 135
TERT-NITROGEN CENTERS AND CARBONYLS 137 TRANSANNULAR INTERACTION O F TWO
NITROGEN CENTERS 142 DIVALENT SULFUR CENTERS AND CARBONYLS 148
TRANSANNULAR HYDRIDE SHIFTS 150
LONG DISTANCE METAL- N* INTERACTIONS 154 HOMOAROMATIC SYSTEMS 156
HOMOAROMATIC CATIONS 157 HOMOAROMATICITY O F NEUTRAL SYSTEMS 159
SPIROCONJUGATION 166 BASIC CONCEPTS 166 SPECTROSCOPIC EVIDENCE FOR
SPIROCONJUGATION 171 REFERENCES 176
DONOR-ACCEPTOR INTERACTIONS BETWEEN PLANAR ARENES 181 DONOR-ACCEPTOR
COMPLEXES 181 STRUCTURES O F BENZENE AND RELATED AROMATICS IN THE SOLID
STATE 187
INTERACTIONS BETWEEN MOLECULES O F OPPOSITE ELECTRIC QUADRUPOLE MOMENTS
18 9 MODEL STUDIES TO MEASURE THE STRENGTH O F NON-COVALENT INTERACTIONS
BETWEEN N SYSTEMS I N ORGANIC SOLVENTS 190 MODEL CALCULATIONS O N N - N
INTERACTIONS 196
7R-ELECTRON POINT CHARGE MODEL 196 AB INITIO CALCULATIONS 199
APPLICATIONS AND CONSEQUENCES O F N - N INTERACTIONS O F ARENES I N
CHEMISTRY 201
PREORGANIZED HOSTS FOR N - N COMPLEXATION 203 ROTAXANES AND CATENANES
205 CONCAVE-CONVEX INTERACTIONS I N BALL-, BOWL- AND BELT-SHAPED
CONJUGATED SYSTEMS 209
REFERENCES 213
IMAGE 3
CONTENTS XI
4 THROUGH-BOND INTERACTIONS BETWEEN N SYSTEMS AND NON-BONDED ELECTRON
PAIRS
O F HETEROATOMS 217 4.1 THEORETICAL MODELS 217
4.2 DEHYDROAROMATICS 223
4.3 THROUGH-BOND INTERACTIONS BETWEEN NON-CONJUGATED N SYSTEMS 226
4.3.1 THROUGH-BOND INTERACTIONS BETWEEN OLEFINIC GROUPS 226 4.3.2
THROUGH-BOND INTERACTIONS BETWEEN NON-CONJUGATED AROMATIC UNITS 235
4.3.3 THROUGH-BOND INTERACTIONS BETWEEN TRIPLE BONDS 238
4.3.4 THROUGH-BOND INTERACTIONS VIA RINGS AND CAGES 242 4.3.5
THROUGH-BOND INTERACTIONS BETWEEN NON-BONDING ELECTRON PAIRS O F
HETEROATOMS 255 4.3.6 THROUGH-BOND COUPLING BETWEEN CHROMOPHORES 262 4.4
RATIONALIZATION O F INTRAMOLECULAR REACTIVITY BY
THROUGH-BOND COUPLING 265 4.4.1 GROB FRAGMENTATION 265
4.4.2 REGIOCHEMISTRY O F THE INTRAMOLECULAR [2+2] PHOTOCYCLOADDITION 272
REFERENCES 279
5 HYPERCONJUGATIVE INTERACTIONS 283
5.1 CONCEPT O F THE TWO-ELECTRON/TWO-ORBITAL INTERACTIONS 283 5.2
DEFINITION AND MANIFESTATION O F GROUND STATE PROPERTIES 288 5.2.1
DEFINITION AND TRENDS IN HYPERCONJUGATIVE DONOR AND ACCEPTOR ABILITIES
288 5.2.2 INFLUENCE O F HYPERCONJUGATION ON GROUND STATE PROPERTIES 294
5.3 POSITIVE HYPERCONJUGATION (FF-P, A-N* AND A-A* INTERACTIONS) 296
5.3.1 C - H AND C - C BONDS O F ALKYL GROUPS AS DONORS IN A-P AND A-N*
HYPERCONJUGATIVE INTERACTIONS 296 5.3.2 C - C BONDS O F CYCLOPROPYL AS
DONORS IN A- P AND A-N* HYPERCONJUGATIVE INTERACTIONS 305 5.3.3 C - H
AND C - C BONDS O F ALKYL GROUPS AS DONORS IN A-A* HYPERCONJUGATIVE
INTERACTIONS 311
5.3.4 C - M BONDS AS DONORS IN HYPERCONJUGATIVE INTERACTIONS 322 5.4
NEGATIVE HYPERCONJUGATION (N-A* AND N-A* INTERACTIONS) 329 5.4.1 THE
ANOMERIC EFFECT - N Q A N D NN AS DONORS IN N-A* HYPERCONJUGATIVE
INTERACTIONS 329
5.4.2 N F A N D N A AS DONORS IN N-A* HYPERCONJUGATIVE INTERACTIONS 342
5.4.3 NC(_) AS DONORS IN N-A* HYPERCONJUGATIVE INTERACTIONS 344 5.4.4
N-A* HYPERCONJUGATIVE INTERACTIONS 353 REFERENCES 356
6 THEORETICAL MODELS 361
6.1 QUANTUM CHEMICAL CALCULATION METHODS - A N OVERVIEW 361 6.1.1
SCHRODINGER EQUATION 361
6.1.2 THE VARIATIONAL THEOREM 363
IMAGE 4
XII CONTENTS
6.1.3 THE ORBITAL APPROXIMATION 365
6.1.4 MOLECULAR ORBITALS - THE LCAO-MO METHOD 367 6.1.5 HTICKEL
MOLECULAR ORBITAL THEORY (HMO THEORY) 374 6.1.6 EXTENDED HTICKEL THEORY
382
6.1.7 A B INITIO HARTREE-FOCK PROCEDURES 383 6.1.8 SEMI-EMPIRICAL SCF
METHODS 389 6.1.9 PROCEDURES FOR TAKING THE CORRELATION ENERGY INTO
ACCOUNT 390 6.2 ORBITAL INTERACTIONS 396
6.2.1 QUALITATIVE RULES FOR THE INTERACTIONS O F LOCALIZED ORBITALS 396
6.2.2 THE LCBO THEORY AND GROUP ORBITALS 400
6.2.3 ORBITALS O F CYCLOPROPANE AND CYCLOBUTANE 403 6.2.4 LOCALIZED AND
DELOCALIZED ORBITALS 406 6.3 SPECTROSCOPIC METHODS FOR DETECTING
CONJUGATION EFFECTS 409 6.3.1 PHOTOELECTRON SPECTROSCOPY 409 6.3.2
UV-VIS SPECTROSCOPY 415
REFERENCES 426
7 APPENDIX 429
7.1 CHARACTER TABLES FOR SELECTED SYMMETRY GROUPS 429 7.2 BASIC
EQUATIONS FOR NUCLEAR MAGNETIC SHIELDING IN MOLECULES 436 REFERENCE 438
7.3 ENERGY CONVERSION TABLE AND ABBREVIATIONS 438
SUBJECT INDEX 441
|
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| spelling | Gleiter, Rolf 1936- Verfasser (DE-588)1035293870 aut Aromaticity and other conjugation effects Rolf Gleiter and Gebhard Haberhauer Weinheim Wiley-VCH 2012 XIV, 452 S. zahlr. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Aromatizität (DE-588)4143062-1 gnd rswk-swf Konjugiertes System (DE-588)4164987-4 gnd rswk-swf (DE-588)4123623-3 Lehrbuch gnd-content Konjugiertes System (DE-588)4164987-4 s Aromatizität (DE-588)4143062-1 s DE-604 Haberhauer, Gebhard Sonstige (DE-588)1099095514 oth DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=022651305&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Gleiter, Rolf 1936- Aromaticity and other conjugation effects Aromatizität (DE-588)4143062-1 gnd Konjugiertes System (DE-588)4164987-4 gnd |
| subject_GND | (DE-588)4143062-1 (DE-588)4164987-4 (DE-588)4123623-3 |
| title | Aromaticity and other conjugation effects |
| title_auth | Aromaticity and other conjugation effects |
| title_exact_search | Aromaticity and other conjugation effects |
| title_full | Aromaticity and other conjugation effects Rolf Gleiter and Gebhard Haberhauer |
| title_fullStr | Aromaticity and other conjugation effects Rolf Gleiter and Gebhard Haberhauer |
| title_full_unstemmed | Aromaticity and other conjugation effects Rolf Gleiter and Gebhard Haberhauer |
| title_short | Aromaticity and other conjugation effects |
| title_sort | aromaticity and other conjugation effects |
| topic | Aromatizität (DE-588)4143062-1 gnd Konjugiertes System (DE-588)4164987-4 gnd |
| topic_facet | Aromatizität Konjugiertes System Lehrbuch |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=022651305&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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