Electronic processes in catalysis: a quantum chemical approach to catalysis
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Tokyo
Kodansha u.a.
1994
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XII, 284 S. Ill. |
| ISBN: | 3527292659 4062064995 |
Internformat
MARC
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| 100 | 1 | |a Yoshida, Satohiro |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Electronic processes in catalysis |b a quantum chemical approach to catalysis |c Satohiro Yoshida ; Shigeyoshi Sakaki ; Hisayoshi Kobayashi |
| 264 | 1 | |a Tokyo |b Kodansha u.a. |c 1994 | |
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Datensatz im Suchindex
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|---|---|
| adam_text | ELECTRONIC PROCESSES IN CATALYSIS * A QUANTUM CHEMICAL APPROACH TO
CATALYSIS * SATOHIRO YOSHIDA KYOTO UNIVERSITY, KYOTO SHIGEYOSHI SAKAKI
KUMAMOTO UNIVERSITY, KUMAMOTO HISAYOSHI KOBAYASHI KYOTO PREFECTURAL
UNIVERSITY, KYOTO 8 KODANSHA * VCH WEINHEIM * NEW YORK BASEL *
CAMBRIDGE * TOKYO CONTENTS DEDICATION V PREFACE XI CHAPTER 1 MOLECULAR
ORBITAL METHODS 1 1.1 HARTREE-FOCK-ROOTHAAN LCAO-SCF-MO-METHOD (S.
SAKAKI) 1 1.2 RESTRICTED AND UNRESTRICTED HARTREE-FOCK MO METHODS FOR
OPEN-SHELL MOLECULES (S. SAKAKI) 7 1.3 BRIEF EXPLANATION OF VARIOUS
SEMI-EMPERICAL MO METHODS (S. SAKAKI) 11 1.4 AB INITIO MO METHOD AND
GAUSSIAN TYPE ATOMIC ORBITAL FUNCTIONS (S. SAKAKI) 18 1.4.1 MINIMAL CGTO
BASIS SET 19 1.4.2 SPLIT VALENCE TYPE CGTO BASIS SET 21 1.4.3
DOUBLE-ZETA (DZ) CGTO 22 1.4.4 POLARIZATION FUNCTION 22 1.4.5 EXTENDED
BASIS SET 23 1.4.6 BASIS SETS FOR ANIONIC ATOMS 23 1.4.7 BASIS SET FOR
TRANSITION METAL ELEMENTS 25 1.4.8 EFFECTIVE CORE POTENTIAL (ECP) 25 1.5
BASIS SET SUPERPOSITION ERROR (BSSE) (S. SAKAKI) 27 1.6 ORBITAL
ENERGIES, KOOPMANS THEOREM, AND WALSH DIAGRAM (S. SAKAKI) 30 1.7
POPULATION ANALYSIS AND BOND INDEX (S. SAKAKI) 35 1.8 FRONTIER ORBITAL
THEORY (S. SAKAKI) 37 1.9 ENERGY DECOMPOSITION ANALYSIS (EDA) (S.
SAKAKI) 44 1.10 ELECTRON CORRELATION EFFECTS (S. SAKAKI) 48 1.11 DENSITY
FUNCTIONAL METHOD (H. KOBAYASHI) 58 REFERENCES 62 VU VIII CONTENTS
CHAPTER 2 QUANTUM CHEMICAL ASPECTS OF METAL COMPLEXES (S. SAKAKI) 69 2.1
GEOMETRY AND ELECTRONIC STRUCTURE OF METAL COMPLEXES 69 2.1.1
SIX-COORDINATE TRANSITION METAL COMPLEXES 69 2.1.2 FOUR-COORDINATE
TRANSITION METAL COMPLEXES 76 2.1.3 THREE-COORDINATE TRANSITION METAL
COMPLEXES 83 2.1.4 FIVE-COORDINATE METAL COMPLEXES 93 2.2 COORDINATE
BONDS OF TRANSITION METAL COMPLEXES 98 2.2.1 GENERAL SURVEY OF
COORDINATE BONDS 98 2.2.2 COORDINATE BONDS OF ETHYLENE, ACETYLENE AND
SIMILAR SMALL MOLECULES 99 2.2.3 COORDINATE BONDS OF CO, N2, AND SIMILAR
LIGANDS 109 2.2.4 COORDINATE BONDS OF CO2 AND HETEROCUMULENES (CS2, CSO,
ETC.) 118 2.2.5 AGOSTIC INTERACTION 125 REFERENCES 136 CHAPTER 3
CATALYSIS BY METAL COMPLEXES (S. SAKAKI) 139 3.1 ELEMENTARY STEPS IN
CATALYTIC CYCLES 139 3.1.1 NUCLEOPHILIC ATTACK TO COORDINATE LIGANDS 139
3.1.2 ELECTROPHILIC ATTACK TO COORDINATE LIGANDS 151 3.1.3 OLEFIN
INSERTION REACTION INTO THE METAL-HYDRIDE OR METAL-ALKYL BOND 156 3.1.4
CARBONYL INSERTION INTO THE M-R AND M-H BONDS 168 3.1.5 INSERTION OF THE
POLARIZED DOUBLE BOND INTO M-H AND M-R BONDS 180 3.1.6 OXIDATIVE
ADDITION AND REDUCTIVE ELIMINATION 187 3.1.7 METATHESIS 197 3.2 QUANTUM
CHEMICAL UNDERSTANDING OF CATALYTIC CYCLES 203 REFERENCES 208 CHAPTER 4
CATALYSIS BY METALS (H. KOBAYASHI) 213 4.1 HETEROGENEOUS CATALYSTS AND
THE CONCEPT OF SURFACE COMPLEX 213 4.2 HYDROGEN MOLECULE 215 4.3 METHANE
AND ETHANE 224 4.4 ETHYLENE AND ACETYLENE 226 4.5 CARBON OXIDE 229 4.6
NITROGEN MOLECULE * COMPARISON WITH CO * 232 4.7 AMMONIA 233 4.8 OXYGEN
MOLECULE 234 4.9 REACTION OF OXYGEN AND ETHYLENE ON SILVER SURFACE 235
CONTENTS IX 4.10 APPENDIX: CRYSTAL ORBITAL METHOD AND TWO-DIMENSIONAL
BAND STRUCTURE CALCULATION 236 REFERENCES 239 CHAPTER 5 CATALYSIS BY
METAL OXIDES (S. YOSHIDA) 241 5.1 GENERAL BONDING NATURE OF METAL OXIDES
241 5.2 ELECTRONIC STRUCTURES OF VANADIUM- AND MOLYBDENUM-BASED OXIDES
243 5.2.1 VANADIUM OXIDE 243 5.2.2 NICKEL AND COPPER OXIDES 246 5.2.3
MOLYBDENUM OXIDE 248 5.2.4 BISMUTH MOLYBDATE 251 5.2.5 VANADIUM
PHOSPHOROUS OXIDE 251 5.2.6 HETEROPOLY ACIDS 253 5.3 BONDING NATURE OF
SI0 2 AND LOCAL STRUCTURE OF ZSM-5 255 5.4 ACTIVE SITES OF SOLID ACIDS
AND BASES 258 5.4.1 ALUMINA 258 5.4.2 SILICA-ALUMINA 264 5.4.3 ALKALINE
EARTH METAL OXIDES 268 5.5 EFFECTS OF ADDITIVES AND SUPPORT 269 5.5.1
VANADIUM OXIDE ON SILICA 270 5.5.2 SMSI PHENOMENON 274 REFERENCES 276
SUBJECT INDEX 279 COMPOUNDS INDEX 282
|
| any_adam_object | 1 |
| author | Yoshida, Satohiro Sakaki, Shigeyoshi Kobayashi, Hisayoshi |
| author_facet | Yoshida, Satohiro Sakaki, Shigeyoshi Kobayashi, Hisayoshi |
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| dewey-ones | 541 - Physical chemistry |
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| dewey-sort | 3541.3 295 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Chemie |
| format | Book |
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| id | DE-604.BV009758958 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:40:23Z |
| institution | BVB |
| isbn | 3527292659 4062064995 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-006455554 |
| oclc_num | 31518804 |
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| physical | XII, 284 S. Ill. |
| publishDate | 1994 |
| publishDateSearch | 1994 |
| publishDateSort | 1994 |
| publisher | Kodansha u.a. |
| record_format | marc |
| spelling | Yoshida, Satohiro Verfasser aut Electronic processes in catalysis a quantum chemical approach to catalysis Satohiro Yoshida ; Shigeyoshi Sakaki ; Hisayoshi Kobayashi Tokyo Kodansha u.a. 1994 XII, 284 S. Ill. txt rdacontent n rdamedia nc rdacarrier Catalyse ram Catalyseurs à base de métaux de transition ram Chimie quantique ram Orbitales moléculaires ram Catalysis Quantum chemistry Katalyse (DE-588)4029921-1 gnd rswk-swf Metall (DE-588)4038860-8 gnd rswk-swf Metalloxide (DE-588)4169619-0 gnd rswk-swf Metallkomplexe (DE-588)4038898-0 gnd rswk-swf MO-Theorie (DE-588)4170580-4 gnd rswk-swf Metallkomplexe (DE-588)4038898-0 s Katalyse (DE-588)4029921-1 s MO-Theorie (DE-588)4170580-4 s DE-604 Metall (DE-588)4038860-8 s Metalloxide (DE-588)4169619-0 s Sakaki, Shigeyoshi Verfasser aut Kobayashi, Hisayoshi Verfasser aut GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006455554&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Yoshida, Satohiro Sakaki, Shigeyoshi Kobayashi, Hisayoshi Electronic processes in catalysis a quantum chemical approach to catalysis Catalyse ram Catalyseurs à base de métaux de transition ram Chimie quantique ram Orbitales moléculaires ram Catalysis Quantum chemistry Katalyse (DE-588)4029921-1 gnd Metall (DE-588)4038860-8 gnd Metalloxide (DE-588)4169619-0 gnd Metallkomplexe (DE-588)4038898-0 gnd MO-Theorie (DE-588)4170580-4 gnd |
| subject_GND | (DE-588)4029921-1 (DE-588)4038860-8 (DE-588)4169619-0 (DE-588)4038898-0 (DE-588)4170580-4 |
| title | Electronic processes in catalysis a quantum chemical approach to catalysis |
| title_auth | Electronic processes in catalysis a quantum chemical approach to catalysis |
| title_exact_search | Electronic processes in catalysis a quantum chemical approach to catalysis |
| title_full | Electronic processes in catalysis a quantum chemical approach to catalysis Satohiro Yoshida ; Shigeyoshi Sakaki ; Hisayoshi Kobayashi |
| title_fullStr | Electronic processes in catalysis a quantum chemical approach to catalysis Satohiro Yoshida ; Shigeyoshi Sakaki ; Hisayoshi Kobayashi |
| title_full_unstemmed | Electronic processes in catalysis a quantum chemical approach to catalysis Satohiro Yoshida ; Shigeyoshi Sakaki ; Hisayoshi Kobayashi |
| title_short | Electronic processes in catalysis |
| title_sort | electronic processes in catalysis a quantum chemical approach to catalysis |
| title_sub | a quantum chemical approach to catalysis |
| topic | Catalyse ram Catalyseurs à base de métaux de transition ram Chimie quantique ram Orbitales moléculaires ram Catalysis Quantum chemistry Katalyse (DE-588)4029921-1 gnd Metall (DE-588)4038860-8 gnd Metalloxide (DE-588)4169619-0 gnd Metallkomplexe (DE-588)4038898-0 gnd MO-Theorie (DE-588)4170580-4 gnd |
| topic_facet | Catalyse Catalyseurs à base de métaux de transition Chimie quantique Orbitales moléculaires Catalysis Quantum chemistry Katalyse Metall Metalloxide Metallkomplexe MO-Theorie |
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