An introduction to molecular orbitals:
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| Main Authors: | , |
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| Format: | Book |
| Language: | English French |
| Published: |
New York [u.a.]
Oxford Univ. Press
1993
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| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Hier auch später erschienene, unveränderte Nachdrucke |
| Physical Description: | XIV, 337 S. graph. Darst. |
| ISBN: | 0195069188 9780195069181 |
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| 100 | 1 | |a Jean, Yves |e Verfasser |4 aut | |
| 240 | 1 | 0 | |a Orbitales moléculaires |
| 245 | 1 | 0 | |a An introduction to molecular orbitals |c by Yves Jean and François Volatron |
| 264 | 1 | |a New York [u.a.] |b Oxford Univ. Press |c 1993 | |
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| 650 | 4 | |a Molecular orbitals | |
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| adam_text | AN INTRODUCTION TO MOLECULAR ORBITALS BY YVES JEAN AND FRANCOIS VOLATRON
TRANSLATED AND EDITED BY JEREMY BURDETT NEW YORK OXFORD OXFORD
UNIVERSITY PRESS 1993 CONTENTS INTRODUCTION, XIII I INTRODUCTION TO
ATOMIC AND MOLECULAR STRUCTURE 1. FROM THE PERIODIC TABLE TO MOLECULES,
3 1.1. THE PERIODIC CLASSIFICATION, 3 1.1.1. SHORT DESCRIPTION OF THE
FIRST THREE PERIODS, 4 1.1.2. CORE AND VALENCE ELECTRONS, 4 1.1.3.
SYSTEMS WITH EIGHT VALENCE ELECTRONS, 5 1.1.4. THE ELECTRONEGATIVITY
CONCEPT, 5 1.2. LEWIS THEORY AND LEWIS STRUCTURES, 6 1.2.1. BOND PAIRS
AND LONE PAIRS, 6 1.2.2. THE OCTET RULE, 8 1.2.3. FORMAL CHARGES, 10
1.2.4. CLASSIFICATION OF REACTANTS, 11 1.2.5. DIPOLE MOMENTS OF DIATOMIC
MOLECULES, 13 1.3. RESONANCE OR MESOMERISM, 14 1.3.1. EXAMPIES OF
MESOMERIC STRUCTURES: CARBONATE ION (C0 32 ~) AND BENZENE (C 6 H 6 ), 15
1.3.2. SELECTION OF MESOMERIC OR RESONANCE STRUCTURES, 17 1.3.3.
APPLICATION TO THE STRUCTURE OF ANILINE, 17 1.4. MOLECULAR GEOMETRY, 18
1.4.1. SPATIAL REPRESENTATION OF MOLECULES: CRAM S MODEL, 18 1.4.2.
VSEPR THEORY, 19 1.4.3. EXTENSIONS OF VSEPR THEORY, 23 1.4.4. DIPOLE
MOMENTS OF POLYATOMIC MOLECULES, 24 1.5. CONCLUSION, 25 EXERCISES, 27 2.
PROPERTIES OF ATOMS, 29 2.1. ELEMENTS OF QUANTUM MECHANICS, 29 2.1.1.
SCHROEDINGER S EQUATION, 29 2.1.2. SOME IMPORTANT PROPERTIES OF THE
EIGENFUNCTIONS, 31 2.2. THE HYDROGEN ATOM, 32 2.2.1. SOLUTIONS OF THE
SCHROEDINGER EQUATION, 32 2.2.2. DESCRIPTION OF THE EIGENFUNCTIONS, 37
VLLL CONTENTS 2.2.3. ELECTRON SPIN, 44 2.2.4. HYDROGEN-LIKE ATOMS, 44
2.3. MANY-ELECTRON ATOMS, 45 2.3.1. THE ORBITAL APPROXIMATION, 45 2.3.2.
MATHEMATICAL DESCRIPTION AND NOMENCLATURE OF ATOMIC ORBITALS, 46 2.3.3.
ATOMIC ORBITAL ENERGIES, 46 2.3.4. THE ELECTRONIC CONFIGURATION OF
ATOMS, 47 2.3.5. HUND S RULE, 48 2.3.6. CORE AND VALENCE ELECTRONS, 50
2.4. THE PERIODIC CLASSIFICATION OF THE ELEMENTS, 51 2.4.1. ORGANIZATION
BY ROWS, 51 2.4.2. ORGANIZATION BY COLUMN: CHEMICAL FAMILIES, 53 2.5.
ELECTRONIC PARAMETERS OF MANY-ELECTRON ATOMS, 54 2.5.1. SCREENING, 54
2.5.2. THE EFFECTIVE CHARGE: SLATER S RULES, 55 2.5.3. ORBITAL RADII AND
ATOMIC SIZE, 56 2.6. EVOLUTION OF ATOMIC PROPERTIES, 57 2.6.1. ATOMIC
ORBITAL PARAMETERS, 57 2.6.2. RELATIONSHIP WITH MEASURABLE PROPERTIES,
60 2.6.3. ELECTRONEGATIVITY SCALES, 66 2.6.4. ELECTRONEGATIVITY, ORBITAL
ENERGY AND ORBITAL RADIUS, 68 EXERCISES, 69 II BUILDING UP MOLECULAR
ORBITALS AND ELECTRONIC STRUCTURE 3. INTERACTION OF TWO ATOMIC ORBITALS
ON DIFFERENT CENTERS, 73 3.1. BASIC APPROXIMATIONS, 73 3.1.1. THE
BORN-OPPENHEIMER APPROXIMATION, 73 3.1.2. THE ORBITAL APPROXIMATION, 74
3.1.3. THE FORM OF THE MOS: THE LCAO APPROXIMATION, 74 3.2. CONSTRUCTION
OF MOS, 75 3.2.1. INTERACTION OF TWO IDENTICAL AOS, 76 3.2.2.
INTERACTION OF TWO DIFFERENT AOS, 81 3.2.3. ORBITALS WITH ZERO OVERLAP,
83 3.3. APPLICATION TO SOME SIMPLE DIATOMIC MOLECULES, 83 3.3.1. LEVEL
ALLING RULES, 83 3.3.2. SYSTEMS WITH TWO OR FOUR ELECTRONS, 83 3.3.3.
TOTAL ENERGY OF THE MOLECULE: THE MORSE CURVE FOR H 2 , 85 3.3.4.
SYSTEMS WITH ONE OR THREE ELECTRONS, 85 3.4. OVERLAP AND SYMMETRY, 87
3.4.1. LS/LS OVERLAP, 87 3.4.2. OVERLAP BETWEEN PARALLEL 2P ORBITALS
(RC-TYPE OVERLAP), 88 3.4.3. LS/2P OVERLAP, 88 3.4.4. SYMMETRY IDEAS, 90
CONTENTS IX 3.5. APPLICATION OF SYMMETRY IDEAS TO SOME POLYATOMIC
MOLECULES, 93 3.5.1. A/N SEPARATION, 93 3.5.2. THE N MOS OF ETHYLENE, 94
3.5.3. N SYSTEM OF FORMALDEHYDE, 95 3.5.4. A COMPARISON BETWEEN ETHYLENE
AND FORMALDEHYDE, 96 3.5.5. THE N ORBITALS OF ACETYLENE, 96 3.6.
CONCLUSIONS, 97 EXERCISES, 99 4. THE FRAGMENT ORBITAL METHOD;
APPLICATION TO SOME MODEL SYSTEMS, 101 4.1. MOLECULAR ORBITALS OF SOME
MODEL SYSTEMS, H*, 102 4.1.1. SQUARE PLANAR H 4 , 102 4.1.2. RECTANGULAR
H 4 , 107 4.1.3. LINEAR H 3 , 109 4.1.4. LINEAR H 4 , 110 4.1.5.
TRIANGULAER H 3 , 112 4.1.6. TETRAHEDRAL H 4 , 115 4.1.7. HEXAGONALH 6 ,
118 4.2. INFLUENCE OF ELECTRONEGATIVITY ON THE FORM AND ENERGY OF THE
MOLECULAR ORBITALS, 120 EXERCISES, 123 APPENDIX: DEGENERATE ORBITALS,
126 5. INTERACTIONS BETWEEN TWO FRAGMENT ORBITALS: LINEAR AH 2 ,
TRIGONAL AH 3 AND TETRAHEDRAL AH 4 , 128 5.1. LINEAR AH 2 MOLECULES, 129
5.1.1. SYMMETRY PROPERTIES OF THE FRAGMENT ORBITALS, 129 5.1.2. MOS FOR
LINEAR AH 2 MOLECULES, 131 5.1.3. APPLICATION TO BEH 2 , 133 5.2.
TRIGONAL PLANAR MOLECULES, 133 5.2.1. SYMMETRY PROPERTIES OF THE
FRAGMENT ORBITALS, 133 5.2.2. MOLECULAR ORBITALS OF TRIGONAL PLANAR AH 3
, 137 5.2.3. APPLICATION TO THE ELECTRONIC STRUCTURE OF BH 3 , 138 5.3.
TETRAHEDRAL AH 4 MOLECULES, 139 5.3.1. SYMMETRY PROPERTIES OF THE
FRAGMENT ORBITALS, 139 5.3.2. MOS OF TETRAHEDRAL AH 4 MOLECULES, 142
5.3.3. APPLICATION TO THE ELECTRONIC STRUCTURE OF CH 4 , 143 EXERCISES,
145 APPENDIX: ANALOGOUS ORBITALS, 148 6. INTERACTIONS BETWEEN THREE
FRAGMENT ORBITALS: AH, BENT AH 2 AND PYRAMIDAL AH 3 , 150 6.1. RULES FOR
THE INTERACTION OF THREE ORBITALS, 150 6.1.1. OUTLINE OF THE PROBLEM,
150 6.1.2. RULES FOR THE CONSTRUCTION OF THE MOS, 150 X CONTENTS 6.2.
ELECTRONIC STRUCTURE OF AH MOLECULES, 152 6.2.1. OUTLINE OF THE PROBLEM,
152 6.2.2. FORM OF THE MOS, 153 6.2.3. ELECTRONIC STRUCTURE OF LIH, 155
6.2.4. ELECTRONIC STRUCTURE OF BH, 156 6.2.5. ELECTRONIC STRUCTURE OF
FH, 158 6.2.6. CONCLUSIONS FOR AH MOLECULES, 161 6.3. BENT AH 2
MOLECULES, 162 6.3.1. SYMMETRY OF THE FRAGMENT ORBITALS, 163 6.3.2.
INTERACTION DIAGRAM AND FORM OF THE MOS: H 2 0 AS AN EXAMPLE, 164 6.3.3.
ELECTRONIC STRUCTURE OF H 2 0, 166 6.4. PYRAMIDAL AH 3 MOLECULES, 167
6.4.1. SYMMETRY OF THE FRAGMENT ORBITALS, 168 6.4.2. INTERACTION DIAGRAM
AND FORM OFTHE MOS: THE EXAMPLE OFNH 3 , 169 6.4.3. ELECTRONIC STRUCTURE
OF NH 3 , 171 EXERCISES, 173 7. INTERACTIONS BETWEEN FOUR FRAGMENT
ORBITALS: THE DIATOMIC MOLECULES A 2 AND AB, 176 7.1. HOMONUCLEAR
DIATOMICS, A 2 , 177 7.1.1. OUTLINE OF THE PROBLEM, 177 7.1.2.
CONSTRUCTION OF THE RC-TYPE MOS, 178 7.1.3. CONSTRUCTION OF THE CX-TYPE
MOS, 179 7.1.4. MO DIAGRAMS FOR A 2 MOLECULES (A = LI,..., NE), 183
7.1.5. ELECTRONIC STRUCTURE OF THE A 2 MOLECULES (A = LI,..., NE), 185
7.1.6. BOND LENGTHS AND BOND ENERGIES, 189 7.2. HETERONUCLEAR DIATOMIC
MOLECULES, AB, 190 7.2.1. CONSTRUCTION OF THE N MOS, 190 7.2.2.
CONSTRUCTION OF THE X MOS, 191 7.2.3. MOS AND ELECTRONIC STRUCTURE OF
CO, 192 EXERCISES, 195 APPENDIX: THE NUMBER OF BONDS (BOND ORDER) IN
DIATOMIC MOLECULES, 196 8. LARGE MOLECULES, 197 8.1. MOS OF ACETYLENE,
ETHYLENE AND ETHANE, 197 8.1.1. MOS AND ELECTRONIC STRUCTURE OF
ACETYLENE, 198 8.1.2. MOS AND ELECTRONIC STRUCTURE OF ETHYLENE, 200
8.1.3. MOS AND ELECTRONIC STRUCTURE OF ETHANE, 204 8.2. CONJUGATED
POLYENES, 207 8.2.1. MOS AND ELECTRONIC STRUCTURE OF ALLYL, 208 8.2.2.
MOS AND ELECTRONIC STRUCTURE OF BUTADIENE, 209 8.2.3. MOS AND ELECTRONIC
STRUCTURE OF CYCLOPROPENYL, 211 8.2.4. MOS AND ELECTRONIC STRUCTURE OF
CYCLOBUTADIENE, 211 8.2.5. MOS AND ELECTRONIC STRUCTURE OF BENZENE, 212
CONTENTS XI 8.2.6. AROMATIC AND ANTIAROMATIC COMPOUNDS AND HUECKEL S
RULE, 213 EXERCISES, 215 APPENDIX: BOND LOCALIZATION, 218 III
INTRODUCTION TO THE STUDY OF THE GEOMETRY AND REACTIVITY OF MOLECULES 9.
ORBITAL CORRELATION DIAGRAMS: THE MODEL SYSTEMS H 3+ AND H 3 ~, 223 9.1.
RULES FOR DRAWING ORBITAL CORRELATION DIAGRAMS, 224 9.1.1. STABILIZATION
OR DESTABILIZATION OF THE MOS, 224 9.1.2. CONSERVATION OF ORBITAL
SYMMETRY, 225 9.1.3. THE NON-CROSSING RULE FOR MOS OF THE SAME SYMMETRY,
225 9.2. ORBITAL CORRELATION DIAGRAM FOR BENDING H 3 , 226 9.2.1.
GEOMETRICAL MODEL, 226 9.2.2. SYMMETRY OF THE MOS, 227 9.2.3. ENERGETIC
EVOLUTION OF THE MOS, 227 9.3. GEOMETRY OFH 3+ , 228 9.4. GEOMETRY OF H
3 ~ AND THE RULE OF THE HIGHEST OCCUPIED MO, 230 9.4.1. RULE OF THE
HIGHEST OCCUPIED MO (HOMO), 230 9.4.2. GEOMETRY OFH 3 ~, 230 9.4.3. THE
JAHN-TELLER EFFECT, 232 9.5. CONCLUSION, 232 EXERCISES, 234 10. GEOMETRY
OF AH 2 AND AH 3 MOLECULES, 236 10.1. AH 2 MOLECULES, 236 10.1.1. MOS OF
LINEAR AH 2 , 237 10.1.2. ORBITAL CORRELATION DIAGRAM, LINEAR TO BENT AH
2 , 237 10.1.3. GEOMETRY OF AH 2 MOLECULES, 242 10.2. AH 3 MOLECULES,
243 10.2.1. MOS OF TRIGONAL PLANAR AH 3 , 243 10.2.2. ORBITAL
CORRELATION DIAGRAM FOR TRIGONAL PLANAR TO PYRAMIDAL AH 3 , 244 10.2.3.
PLANAR OR PYRAMIDAL GEOMETRIES?, 248 10.3. EXTENSION TO MORE COMPLEX
MOLECULES, 249 10.3.1. THE GEOMETRIES OF AX 2 AND AX 3 MOLECULES, 249
EXERCISES, 251 11. MOLECULAR GEOMETRY USING FRAGMENT MOLECULAR ORBITALS,
253 11.1. TWO- AND FOUR-ELECTRON INTERACTIONS, 253 11.1.1. ENERGETIC
CONSEQUENCES, 254 11.1.2. ELECTRON TRANSFER, 255 11.2. MODEL EXAMPLES OF
H 3+ AND H 3 ~, 255 11.2.1. GEOMETRY OFH 3+ , 256 XLL CONTENTS 11.2.2.
GEOMETRY OFH 3 ~, 257 11.3. HYPERCONJUGATION, 258 11.3.1. CONFORMATION
OF THE C 2 H 42+ DICATION, 258 11.3.2. THE ETHYL CATION CH 3 CH 2+ , 261
11.4. THE S-CIS AND S-TRANS CONFORMATIONS OF BUTADIENE, 265 EXERCISES,
268 12. AN INTRODUCTION TO THE STUDY OF CHEMICAL REACTIVITY, 271 12.1.
DESCRIPTION OF A CHEMICAL REACTION, 271 12.1.1. THE REACTION SCHEME AND
ELEMENTARY PROCESSES, 271 12.1.2. REACTION MECHANISM, 272 12.1.3.
REACTION COORDINATE, 272 12.1.4. ENERGY PROFILES, TRANSITION STATES AND
REACTION INTERMEDIATES, 273 12.2. THE FRONTIER ORBITAL APPROXIMATION,
274 12.2.1. THE METHOD, 275 12.2.2. ELECTROPHILIC AND NUCLEOPHILIC
REACTANTS, 276 12.2.3. THE VALIDITY OF THE APPROXIMATION, 277 12.3.
CYCLOADDITION REACTIONS, 279 12.3.1. THE [4S + 2S] THERMAL
CYCLOADDITION: THE DIELS-ALDER REACTION, 279 12.3.2. THERMAL [2S + 2S]
CYCLOADDITION: THE DIMERIZATION OF ETHYLENE, 281 12.3.3. GENERALIZATION
TO [MS + NS] CYCLOADDITIONS, 282 12.4. FURTHER ASPECTS OF THE [2 + 2]
CYCLOADDITION, 282 12.4.1. CONCERTED MECHANISMS, 282 12.4.2.
NON-CONCERTED MECHANISMS, 284 12.5. EXAMPLES OF IONIC REACTIONS, 286
12.5.1. THE S N 2 MECHANISM, 286 12.5.2. MARKOVNIKOV S RULE, 288
EXERCISES, 292 IV PROBLEMS PROBLEM 1. STABILIZATION OF A PLANAR
TETRAVALENT CARBON ATOM VIA N EFFECTS, 297 PROBLEM 2. NUCLEOPHILIC
ATTACK ON A CARBONYL GROUP, 300 PROBLEM 3. STRUCTURE AND REACTIVITY OF
SUBSTITUTED CYCLOPROPANES, 304 PROBLEM 4. CONFORMATIONAL CONSEQUENCES OF
HYPERCONJUGATION, 307 BIBLIOGRAPHY, 311 ANSWERS TO EXERCISES, 313 INDEX,
333
|
| any_adam_object | 1 |
| author | Jean, Yves Volatron, François |
| author_GND | (DE-588)172582695 |
| author_facet | Jean, Yves Volatron, François |
| author_role | aut aut |
| author_sort | Jean, Yves |
| author_variant | y j yj f v fv |
| building | Verbundindex |
| bvnumber | BV009262724 |
| callnumber-first | Q - Science |
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| ctrlnum | (OCoLC)27266237 (DE-599)BVBBV009262724 |
| dewey-full | 514.2/24 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 514 - Topology |
| dewey-raw | 514.2/24 |
| dewey-search | 514.2/24 |
| dewey-sort | 3514.2 224 |
| dewey-tens | 510 - Mathematics |
| discipline | Chemie / Pharmazie Physik Chemie Mathematik |
| format | Book |
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| genre | (DE-588)4151278-9 Einführung gnd-content |
| genre_facet | Einführung |
| id | DE-604.BV009262724 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:34:06Z |
| institution | BVB |
| isbn | 0195069188 9780195069181 |
| language | English French |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-006164191 |
| oclc_num | 27266237 |
| open_access_boolean | |
| owner | DE-91G DE-BY-TUM DE-355 DE-BY-UBR DE-634 DE-11 DE-188 DE-20 |
| owner_facet | DE-91G DE-BY-TUM DE-355 DE-BY-UBR DE-634 DE-11 DE-188 DE-20 |
| physical | XIV, 337 S. graph. Darst. |
| publishDate | 1993 |
| publishDateSearch | 1993 |
| publishDateSort | 1993 |
| publisher | Oxford Univ. Press |
| record_format | marc |
| spelling | Jean, Yves Verfasser aut Orbitales moléculaires An introduction to molecular orbitals by Yves Jean and François Volatron New York [u.a.] Oxford Univ. Press 1993 XIV, 337 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Hier auch später erschienene, unveränderte Nachdrucke Chemische binding gtt Elektronenbanen gtt Elektronenstructuur gtt Orbitales moléculaires ram Periodiek systeem der elementen gtt Structuur-activiteit-relatie gtt Molecular orbitals Molekülorbital (DE-588)4127526-3 gnd rswk-swf MO-Theorie (DE-588)4170580-4 gnd rswk-swf (DE-588)4151278-9 Einführung gnd-content Molekülorbital (DE-588)4127526-3 s DE-604 MO-Theorie (DE-588)4170580-4 s Volatron, François Verfasser (DE-588)172582695 aut GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006164191&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Jean, Yves Volatron, François An introduction to molecular orbitals Chemische binding gtt Elektronenbanen gtt Elektronenstructuur gtt Orbitales moléculaires ram Periodiek systeem der elementen gtt Structuur-activiteit-relatie gtt Molecular orbitals Molekülorbital (DE-588)4127526-3 gnd MO-Theorie (DE-588)4170580-4 gnd |
| subject_GND | (DE-588)4127526-3 (DE-588)4170580-4 (DE-588)4151278-9 |
| title | An introduction to molecular orbitals |
| title_alt | Orbitales moléculaires |
| title_auth | An introduction to molecular orbitals |
| title_exact_search | An introduction to molecular orbitals |
| title_full | An introduction to molecular orbitals by Yves Jean and François Volatron |
| title_fullStr | An introduction to molecular orbitals by Yves Jean and François Volatron |
| title_full_unstemmed | An introduction to molecular orbitals by Yves Jean and François Volatron |
| title_short | An introduction to molecular orbitals |
| title_sort | an introduction to molecular orbitals |
| topic | Chemische binding gtt Elektronenbanen gtt Elektronenstructuur gtt Orbitales moléculaires ram Periodiek systeem der elementen gtt Structuur-activiteit-relatie gtt Molecular orbitals Molekülorbital (DE-588)4127526-3 gnd MO-Theorie (DE-588)4170580-4 gnd |
| topic_facet | Chemische binding Elektronenbanen Elektronenstructuur Orbitales moléculaires Periodiek systeem der elementen Structuur-activiteit-relatie Molecular orbitals Molekülorbital MO-Theorie Einführung |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006164191&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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