Understanding organometallic reaction mechanisms and catalysis: computational and experimental tools
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| Format: | Buch |
| Sprache: | English |
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Weinheim
Wiley-VCH
2015
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| Online-Zugang: | Inhaltstext Inhaltsverzeichnis |
| Beschreibung: | XVI, 383 S. Ill., graph. Darst. |
| ISBN: | 9783527335626 9783527678211 |
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| 245 | 1 | 0 | |a Understanding organometallic reaction mechanisms and catalysis |b computational and experimental tools |c ed. by Valentine P. Ananikov |
| 264 | 1 | |a Weinheim |b Wiley-VCH |c 2015 | |
| 300 | |a XVI, 383 S. |b Ill., graph. Darst. | ||
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Datensatz im Suchindex
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CONTENTS
LIST OF CONTRIBUTORS XI
PREFACE XV
1 MECHANISMS OF METAL-MEDIATED C-N COUPLING PROCESSES: A SYNERGISTIC
RELATIONSHIP BETWEEN GAS-PHASE EXPERIMENTS AND COMPUTATIONAL
CHEMISTRY 1
ROBERT KRETSCHMER, MARIA
SCHLANGEN,
AND HELMUT SCHWARZ
1.1 INTRODUCTION 1
1.2 FROM METAL-CARBON TO CARBON-NITROGEN BONDS 2
1.2.1 THERMAL REACTIONS OF METAL CARBIDE AND METAL METHYLIDENE
COMPLEXES WITH AMMONIA 2
1.2.2 HOW METALS CONTROL THE C-N BOND-MAKING STEP IN THE COUPLING OF
CH
4
AND NH
3
4
1.2.3 C-N COUPLING VIA S
N
2 REACTIONS: NEUTRAL METAL ATOMS AS A NOVEL
LEAVING GROUP 6
1.3 FROM METAL-NITROGEN TO CARBON-NITROGEN BONDS
8
1.3.1 HIGH-VALENT IRON NITRIDE AND IRON IMIDE COMPLEXES 8
1.3.2 METAL-MEDIATED HYDROAMINATION OF AN UNACTIVATED OLEFIN BY
[NI(NH
2
)]+ 11
1.4 CONCLUSION AND PERSPECTIVES 12
ACKNOWLEDGMENTS 14
REFERENCES 14
2 FUNDAMENTAL ASPECTS OF THE METAL-CATALYZED C-H BOND
FUNCTIONALIZATION BY DIAZOCARBENES: GUIDING PRINCIPLES FOR DESIGN OF
CATALYST WITH NON-REDOX-ACTIVE METAL (SUCH AS CA) AND NON-INNOCENT
LIGAND 17
ADRIAN
VARELA-ALVAREZ AND DJAMALADDIN
G. MUSAEV
2.1 INTRODUCTION 17
2.1.1 ELECTRONIC STRUCTURE OF FREE CARBENES 20
2.1.2 ELECTRONIC STRUCTURE OF METALLOCARBENES 22
2.2 THEORETICAL MODELS AND METHODS 25
HTTP://D-NB.INFO/1050181239
VI | CONTENTS
2.3 DESIGN OF CATALYST WITH NON-REDOX-ACTIVE METAL AND NON-INNOCENT
LIGAND 26
2.3.1 THE PROPOSED CATALYST: A COORDINATIVELY SATURATED CA(II)
COMPLEX 26
2.3.2 POTENTIAL ENERGY SURFACE OF THE [(PDI)CA(THF)
3
] CATALYZED C-H
BOND ALKYLATION OF MECH
2
PH BY UNSUBSTITUTED N
2
CH
2
DIAZOCARBENE 27
2.3.3 [(PDL)CA(THF)
3
]-CATALYZED C-H BOND ALKYLATION OF MECH
2
PH BY
DONOR-DONOR (D/D) DIAZOCARBENE N
2
CPH
2
32
2.4 CONCLUSIONS AND PERSPECTIVES 35
ACKNOWLEDGMENT 37
REFERENCES 37
3 USING METAL VINYLIDENE COMPLEXES TO PROBE THE PARTNERSHIP BETWEEN
THEORY AND EXPERIMENT 41
JOHN M. SLATTERY,
JASON M. LYNAM,
AND NATALIE FEY
3.1 INTRODUCTION 41
3.1.1 THE PARTNERSHIP BETWEEN THEORY AND EXPERIMENT 41
3.1.2 TRANSITION-METAL-STABILIZED VINYLIDENES 42
3.2 PROJECT PLANNING IN ORGANOMETALLIC CHEMISTRY 44
3.2.1. EXPERIMENTAL METHODOLOGIES 44
3.2.2 COMPUTATIONAL METHODOLOGIES 46
3.3 CASE STUDIES 49
3.3.1 MECHANISM OF RHODIUM-MEDIATED ALKYNE TO VINYLIDENE
TRANSFORMATION 50
3.3.2 USING LIGAND ASSISTANCE TO FORM RUTHENIUM-VINYLIDENE
COMPLEXES 54
3.3.3 VINYLIDENES IN GOLD CATALYSIS 58
3.3.4 METAL EFFECTS ON THE ALKYNE/VINYLIDENE TAUTOMER PREFERENCE 61
3.4 THE BENEFITS OF SYNERGY AND PARTNERSHIPS 63
REFERENCES 64
4 LIGAND, ADDITIVE, AND SOLVENT EFFECTS IN PALLADIUM
CATALYSIS - MECHANISTIC STUDIES EN ROUTE TO CATALYST DESIGN 69
FRANZISKA SCHOENEBECK
4.1 INTRODUCTION 69
4.2 THE EFFECT OF SOLVENT IN PALLADIUM-CATALYZED CROSS COUPLING AND ON
THE NATURE OF THE CATALYTICALLY ACTIVE SPECIES 71
4.3 COMMON ADDITIVES IN PALLADIUM-CATALYZED CROSS-COUPLING
REACTIONS - EFFECT ON (PRE)CATALYST AND ACTIVE CATALYTIC SPECIES 75
4.4 PD(I) DIMER: ONLY PRECATALYST OR ALSO CATALYST? 79
4.5 INVESTIGATION OF KEY CATALYTIC INTERMEDIATES IN HIGH-OXIDATION-STATE
PALLADIUM CHEMISTRY 81
4.6 CONCLUDING REMARKS 87
REFERENCES
88
CONTENTS VII
5 COMPUTATIONAL STUDIES ON SIGMATROPIC REARRANGEMENTS VIA
N-ACTIVATION BY PALLADIUM AND GOLD CATALYSTS 93
OSVALDO
GUTIERREZ AND
MARISA C. KOZLOWSKI
5.1 INTRODUCTION 93
5.1.1 SIGMATROPIC REARRANGEMENTS 93
5.1.2 METAL-CATALYZED SIGMATROPIC REARRANGEMENTS 93
5.2 PALLADIUM AS A CATALYST 94
5.2.1 PALLADIUM ALKENE ACTIVATION 94
5.2.1.1 [3,3]-SIGMATROPIC REARRANGEMENTS 94
5.2.1.2 [2,3]-SIGMATROPIC REARRANGEMENTS 101
5.2.2 PALLADIUM ALKYNE ACTIVATION 103
5.3 GOLD AS A CATALYST 103
5.3.1 GOLD ALKENE ACTIVATION 103
5.3.1.1 [3,3]-SIGMATROPIC REARRANGEMENTS 103
5.3.2 GOLD ALKYNE ACTIVATION 108
5.3.2.1 [3,3]-SIGMATROPIC REARRANGEMENTS 108
5.4 CONCLUDING REMARKS 117
REFERENCES 117
6 THEORETICAL INSIGHTS INTO TRANSITION METAL-CATALYZED REACTIONS
OF CARBON DIOXIDE 121
TING FAN AND ZHENYANG LIN
6.1 INTRODUCTION 121
6.2 THEORETICAL METHODS 122
6.3 HYDROGENATION OF C0
2
WITH H
2
122
6.4 COUPLING REACTIONS OF C0
2
AND EPOXIDES 127
6.5 REDUCTION OF C0
2
WITH ORGANOBORONS 131
6.6 CARBOXYLATION OF OLEFINS WITH C0
2
134
6.7 HYDROCARBOXYLATION OF OLEFINS WITH C0
2
AND H
2
134
6.8 SUMMARY 137
ACKNOWLEDGMENT 139
REFERENCES 139
7 CATALYTICALLY ENHANCED NMR OF HETEROGENEOUSLY CATALYZED
HYDROGENATIONS 145
VLADIMIR V. ZHIVONITKO, KIRILL
V. KOVTUNOV, IVAN
V. SKOVPIN,
DANILA A. BARSKIY,
OLEG G. SALNIKOV,
AND IGOR
V. KOPTYUG
7.1 INTRODUCTION 145
7.2 PARAHYDROGEN AND PHIP BASICS 146
7.3 PHIP AS A MECHANISTIC TOOL IN HOMOGENEOUS CATALYSIS 149
7.3.1 PHIP-ENHANCED NMR OF REACTION PRODUCTS 150
7.3.2 PHIP STUDIES OF REACTION INTERMEDIATES 152
7.3.3 ACTIVATION OF H, AND STRUCTURE AND DYNAMICS OF METAL DIHYDRIDE
COMPLEXES 153
7.4 PHIP-ENHANCED NMR AND HETEROGENEOUS CATALYSIS 155
VIII CONTENTS
7.4.1 PHIP WITH IMMOBILIZED METAL COMPLEXES 155
7.4.2 PHIP WITH SUPPORTED METAL CATALYSTS 164
7.4.3 MODEL CALCULATIONS RELATED TO UNDERLYING CHEMISTRY IN PHIP 173
7.5 SUMMARY AND CONCLUSIONS 180
ACKNOWLEDGMENTS 180
REFERENCES 181
COMBINED USE OF BOTH EXPERIMENTAL AND THEORETICAL METHODS IN THE
EXPLORATION OF REACTION MECHANISMS IN CATALYSIS BY TRANSITION
METALS
187
DANIEL LUPP, NIELS JOHAN
CHRISTENSEN,
AND PETER FRISTRUP
INTRODUCTION 187
HAMMETT METHODOLOGY 187
KINETIC ISOTOPE EFFECTS 188
COMPETITION EXPERIMENTS 189
RECENT DFT DEVELOPMENTS OF RELEVANCE TO TRANSITION METAL
CATALYSIS 190
COMPUTATIONAL EFFICIENCY 191
DISPERSION EFFECTS 193
SOLVATION 195
EFFECTIVE CORE POTENTIALS 196
CONNECTING THEORY WITH EXPERIMENT 197
CASE STUDIES 197
RHODIUM-CATALYZED DECARBONYLATION OF ALDEHYDES 198
IRIDIUM-CATALYZED ALKYLATION OF ALCOHOLS WITH AMINES 203
PALLADIUM-CATALYZED ALLYLIC C - H ALKYLATION 205
RUTHENIUM-CATALYZED AMIDATION OF ALCOHOLS 209
CONCLUSIONS 213
ACKNOWLEDGMENTS 214
REFERENCES 214
9 IS THERE
SOMETHING NEW UNDER THE SUN? MYTHS AND FACTS IN THE
ANALYSIS OF CATALYTIC CYCLES 217
SEBASTIAN KOZUCH
9.1 INTRODUCTION 217
9.1.1 PROLOGUE 217
9.1.2 A BRIEF HISTORY OF CATALYSIS 217
9.2 KINETICS BASED ON RATE CONSTANTS OR ENERGIES 218
9.2.1 KINETIC GRAPHS 220
9.2.2 TOF CALCULATION OF ANY CYCLE 222
9.2.3 TOF IN THE ^REPRESENTATION 225
9.3 APPLICATION: CROSS-COUPLING WITH A BIDENTATE PD COMPLEX 227
9.4 A CENTURY OF SABATIER'S GENIUS IDEA 230
9.5 THEORY AND PRACTICE OF CATALYSIS, INCLUDING CONCENTRATION
EFFECTS 232
8
8.1
8.1.1
8.1.2
8.1.3
8.2
8.2.1
8.2.2
8.2.3
8.2.4
8.2.5
8.3
8.3.1
8.3.2
8.3.3
8.3.4
8.4
9.5.1
9.5.2
9.5.3
9.6
9.6.1
9.6.2
9.7
9.7.1
9.7.2
10
10.1
10.2
10.2.1
10.2.2
10.2.3
10.3
10.3.1
10.3.1.1
10.3.1.2
10.3.2
10.3.2.1
10.3.2.2
10.3.2.3
10.3.2.4
10.3.2.5
10.3.2.6
10.3.3
10.3.3.1
10.3.3.2
10.4
10.4.1
10.4.1.1
10.4.1.2
10.4.1.3
10.4.2
10.4.2.1
CONTENTS | IX
APPLICATION: NEGISHI CROSS-COUPLING WITH A NI COMPLEX 233
CAN A REACTION BE CATALYZED IN BOTH DIRECTIONS? 236
THE POWER LAW 239
RDSTEP 0, RDSTATES 0 239
FINDING THE RDSTATES 242
FINDING THE IRREVERSIBLE STEPS 243
CONCLUSION 244
THE LAST MYTH: DEFINING THE TOF 244
FINAL WORDS ABOUT THE -REPRESENTATION 245
REFERENCES 246
COMPUTATIONAL TOOLS FOR STRUCTURE, SPECTROSCOPY AND
THERMOCHEMISTRY 249
VINCENZO BARONE,
MALGORZATA BICZYSKO,
AND IVAN CARNIMEO
INTRODUCTION 249
BASIC CONCEPTS 251
POTENTIAL ENERGY SURFACE: MOLECULAR STRUCTURE, TRANSITION STATES, AND
REACTION PATHS 251
DFT AND HYBRID APPROACHES FOR ORGANOMETALLIC SYSTEMS 254
DESCRIPTION OF ENVIRONMENT 257
SPECTROSCOPIC TECHNIQUES 260
ROTATIONAL SPECTROSCOPY 261
IDENTIFICATION OF CONFORMERS/TAUTOMERS 263
ACCURATE EQUILIBRIUM STRUCTURES 266
VIBRATIONAL SPECTROSCOPY 267
FREQUENCIES 267
INFRARED AND RAMAN INTENSITIES 270
EFFECTIVE TREATMENT OF FERMI RESONANCES 273
THERMOCHEMISTRY 275
APPROXIMATE METHODS: HYBRID FORCE FIELDS 277
APPROXIMATE METHODS: REDUCED DIMENSIONALITY VPT2 279
ELECTRONIC SPECTROSCOPY 280
GENERAL FRAMEWORK FOR TIME-INDEPENDENT AND TIME-DEPENDENT
COMPUTATIONS OF VIBRONIC SPECTRA 280
APPROXIMATE DESCRIPTION OF EXCITED STATE PES 283
APPLICATIONS AND CASE STUDIES 287
THERMODYNAMICS AND VIBRATIONAL SPECTROSCOPY BEYOND HARMONIC
APPROXIMATION: GLYCINE AND ITS METAL COMPLEXES 287
ACCURATE RESULTS FOR ISOLATED GLYCINE FROM HYBRID CC/DFT
COMPUTATIONS
287
GLYCINE ADSORBED ON THE (100) SILICON SURFACE 290
GLYCINE-METAL BINDING 291
OPTICAL PROPERTIES OF ORGANOMETALLIC SYSTEMS 297
METAL COMPLEXATION EFFECTS ON THE STRUCTURE AND UV-VIS SPECTRA
OF ALIZARIN 297
X | CONTENTS
10.4.2.2 LUMINESCENT ORGANOMETALLIC COMPLEXES OF TECHNOLOGICAL
INTEREST 301
10.4.3 INTERPLAY OF DIFFERENT EFFECTS: THE CASE OF CHLOROPHYLL-A 302
10.5 CONCLUSIONS AND FUTURE DEVELOPMENTS 308
ACKNOWLEDGMENTS 309
REFERENCES 309
11 COMPUTATIONAL MODELING OF GRAPHENE SYSTEMS CONTAINING TRANSITION
METAL ATOMS AND CLUSTERS 321
MIKHAIL V. POLYNSKI AND
VALENTINE P. ANANIKOV
11.1 INTRODUCTION 321
11.2 QUANTUM CHEMICAL MODELING AND BENCHMARKING 322
11.2.1 ELECTRON CORRELATION METHODS 322
11.2.1.1 TRUNCATED COUPLED CLUSTER METHODS 322
11.2.1.2 TRUNCATED QUADRATIC CONFIGURATION INTERACTION METHODS 323
11.2.1.3 METHODS OF MOLLER - PLESSET PERTURBATION THEORY 323
11.2.2 DISPERSION-ACCOUNTING DFT METHODS 324
11.2.2.1 EMPIRICALLY CORRECTED DFT METHODS 325
11.2.2.2 DENSITY FUNCTIONALS WITH NONLOCAL CORRELATION TERM 330
11.2.3 DATABASE AND BENCHMARKING CONSIDERATIONS 334
11.2.3.1 S22, S66, AND RELATED DATABASES 334
11.2.3.2 DATABASES OF RELATIVELY LARGE INTERMOLECULAR SYSTEMS 337
11.2.3.3 DFT METHODS BENCHMARKING AGAINST SYSTEMS WITH TRANSITION METAL
SPECIES 338
11.2.4 OUTLOOK ON DATABASE AND BENCHMARKING 340
11.3 REPRESENTATIVE STUDIES OF GRAPHENE SYSTEMS WITH TRANSITION
METALS 341
11.3.1 GRAPHENE MODELS 341
11.3.2 PRISTINE GRAPHENE AS A SUBSTRATE FOR TRANSITION METAL PARTICLES
342
11.3.2.1 TRANSITION METAL ADATOMS ON PRISTINE GRAPHENE 342
11.3.2.2 METAL CLUSTERS OR NANOPARTICLES ON PRISTINE GRAPHENE 343
11.3.3 DEFECTIVE OR DOPED GRAPHENE AS A SUPPORT FOR TRANSITION METAL
PARTICLES 347
11.3.3.1 TRANSITION METAL ADATOMS ON DOPED OR DEFECTIVE GRAPHENE 347
11.3.3.2 TRANSITION METAL CLUSTERS ON DOPED OR DEFECTIVE GRAPHENE 349
11.3.4 STUDIES OF COMPLEX GRAPHENE SYSTEMS WITH TRANSITION METALS 352
11.3.5 MODELING CHEMICAL TRANSFORMATIONS IN GRAPHENE/TRANSITION METAL
SYSTEMS 355
11.4 CONCLUSIONS 362
ACKNOWLEDGMENTS 363
LIST OF ABBREVIATIONS 363
REFERENCES 365
INDEX 375 |
| any_adam_object | 1 |
| author2 | Ananikov, Valentine P. |
| author2_role | edt |
| author2_variant | v p a vp vpa |
| author_GND | (DE-588)1060135671 |
| author_facet | Ananikov, Valentine P. |
| building | Verbundindex |
| bvnumber | BV042144296 |
| classification_rvk | VE 5800 VE 7040 VH 9700 |
| ctrlnum | (OCoLC)878979343 (DE-599)DNB1050181239 |
| dewey-full | 547.0504595 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 547 - Organic chemistry |
| dewey-raw | 547.0504595 |
| dewey-search | 547.0504595 |
| dewey-sort | 3547.0504595 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| format | Book |
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| genre | (DE-588)4143413-4 Aufsatzsammlung gnd-content |
| genre_facet | Aufsatzsammlung |
| id | DE-604.BV042144296 |
| illustrated | Illustrated |
| indexdate | 2024-09-10T01:27:31Z |
| institution | BVB |
| isbn | 9783527335626 9783527678211 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-027584208 |
| oclc_num | 878979343 |
| open_access_boolean | |
| owner | DE-703 DE-11 DE-29T DE-355 DE-BY-UBR DE-19 DE-BY-UBM |
| owner_facet | DE-703 DE-11 DE-29T DE-355 DE-BY-UBR DE-19 DE-BY-UBM |
| physical | XVI, 383 S. Ill., graph. Darst. |
| publishDate | 2015 |
| publishDateSearch | 2015 |
| publishDateSort | 2015 |
| publisher | Wiley-VCH |
| record_format | marc |
| spelling | Understanding organometallic reaction mechanisms and catalysis computational and experimental tools ed. by Valentine P. Ananikov Weinheim Wiley-VCH 2015 XVI, 383 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Katalyse (DE-588)4029921-1 gnd rswk-swf Reaktionsmechanismus (DE-588)4177123-0 gnd rswk-swf Computational chemistry (DE-588)4290091-8 gnd rswk-swf Metallorganische Verbindungen (DE-588)4038906-6 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Metallorganische Verbindungen (DE-588)4038906-6 s Katalyse (DE-588)4029921-1 s Reaktionsmechanismus (DE-588)4177123-0 s Computational chemistry (DE-588)4290091-8 s DE-604 Ananikov, Valentine P. (DE-588)1060135671 edt Erscheint auch als Online-Ausgabe, EPUB 978-3-527-67822-8 Erscheint auch als Online-Ausgabe, MOBI 978-3-527-67823-5 Erscheint auch als Online-Ausgabe, PDF 978-3-527-67824-2 X:MVB text/html http://deposit.dnb.de/cgi-bin/dokserv?id=4642582&prov=M&dok_var=1&dok_ext=htm Inhaltstext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027584208&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Understanding organometallic reaction mechanisms and catalysis computational and experimental tools Katalyse (DE-588)4029921-1 gnd Reaktionsmechanismus (DE-588)4177123-0 gnd Computational chemistry (DE-588)4290091-8 gnd Metallorganische Verbindungen (DE-588)4038906-6 gnd |
| subject_GND | (DE-588)4029921-1 (DE-588)4177123-0 (DE-588)4290091-8 (DE-588)4038906-6 (DE-588)4143413-4 |
| title | Understanding organometallic reaction mechanisms and catalysis computational and experimental tools |
| title_auth | Understanding organometallic reaction mechanisms and catalysis computational and experimental tools |
| title_exact_search | Understanding organometallic reaction mechanisms and catalysis computational and experimental tools |
| title_full | Understanding organometallic reaction mechanisms and catalysis computational and experimental tools ed. by Valentine P. Ananikov |
| title_fullStr | Understanding organometallic reaction mechanisms and catalysis computational and experimental tools ed. by Valentine P. Ananikov |
| title_full_unstemmed | Understanding organometallic reaction mechanisms and catalysis computational and experimental tools ed. by Valentine P. Ananikov |
| title_short | Understanding organometallic reaction mechanisms and catalysis |
| title_sort | understanding organometallic reaction mechanisms and catalysis computational and experimental tools |
| title_sub | computational and experimental tools |
| topic | Katalyse (DE-588)4029921-1 gnd Reaktionsmechanismus (DE-588)4177123-0 gnd Computational chemistry (DE-588)4290091-8 gnd Metallorganische Verbindungen (DE-588)4038906-6 gnd |
| topic_facet | Katalyse Reaktionsmechanismus Computational chemistry Metallorganische Verbindungen Aufsatzsammlung |
| url | http://deposit.dnb.de/cgi-bin/dokserv?id=4642582&prov=M&dok_var=1&dok_ext=htm http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027584208&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT ananikovvalentinep understandingorganometallicreactionmechanismsandcatalysiscomputationalandexperimentaltools |