Computational organic chemistry:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Hoboken, New Jersey
Wiley
2014
|
| Ausgabe: | 2. ed. |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Includes bibliographical references and index |
| Beschreibung: | XXI, 607 S. |
| ISBN: | 9781118291924 |
Internformat
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| 245 | 1 | 0 | |a Computational organic chemistry |c Steven M. Bachrach |
| 250 | |a 2. ed. | ||
| 264 | 1 | |a Hoboken, New Jersey |b Wiley |c 2014 | |
| 300 | |a XXI, 607 S. | ||
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| 650 | 4 | |a Chemie | |
| 650 | 4 | |a Mathematik | |
| 650 | 4 | |a Mathematisches Modell | |
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Datensatz im Suchindex
| _version_ | 1804152282346946560 |
|---|---|
| adam_text | Titel: Computational organic chemistry
Autor: Bachrach, Steven M
Jahr: 2014
CONTENTS
Preface xv
Acknowledgments xxi
1. Quantum Mechanics for Organic Chemistry 1
1.1 Approximations to the Schrödinger Equation—The Hartree-Fock
Method 2
1.1.1 Nonrelativistic Mechanics 2
1.1.2 TheBorn-OppenheimerApproximation 3
1.1.3 The One-Electron Wavefunction and the Hartree-Fock
Method 3
1.1.4 Linear Combination of Atomic Orbitals (LCAO)
Approximation 4
1.1.5 Hartree-Fock-Roothaan Procedure 5
1.1.6 Restricted Versus Unrestricted Wavefunctions 7
1.1.7 The Variational Principie 7
1.1.8 BasisSets 8
1.1.8.1 Basis Set Superposition Error 12
1.2 Electron Correlation—Post-Hartree-Fock Methods 13
1.2.1 Configuration Interaction(CI) 14
1.2.2 Size Consistency 16
1.2.3 Perturbation Theory 16
1.2.4 Coupled-Cluster Theory 17
1.2.5 Multiconfiguration SCF (MCSCF) Theory and Complete
Active Space SCF (CASSCF) Theory 18
1.2.6 Composite Energy Methods 20
1.3 Density Functional Theory(DFT) 22
1.3.1 The Exchange-Correlation Functionals: Climbing Jacob s
Ladder 24
1.3.1.1 Double Hybrid Functionals 26
1.3.2 Dispersion-Corrected DFT 26
1.3.3 Functional Selection 28
vii
Viii CONTENTS
1.4 Computational Approaches to Solvation 28
1.4.1 Microsolvation 28
1.4.2 Implicit Solvent Models 29
1.4.3 Hybrid Solvation Models 34
1.5 Hybrid QM/MM Methods 35
1.5.1 Molecular Mechanics 36
1.5.2 QM/MM Theory 38
1.5.3 ONIOM 39
1.6 Potential Energy Surfaces 40
1.6.1 Geometry Optimization 42
1.7 Population Analysis 45
1.7.1 Orbital-Based Population Methods 46
1.7.2 Topological Electron Density Analysis 47
1.8 Interview: Stefan Grimme 48
References 51
2. Computed Spectral Properties and Structure Identification 61
2.1 Computed Bond Lengths and Angles 61
2.2 IR Spectroscopy 62
2.3 Nuclear Magnetic Résonance 66
2.3.1 General Considerations 68
2.3.2 Scaling Chemical Shift Values 69
2.3.3 Customized Density Functionals and Basis Sets 71
2.3.4 Methods for Structure Prédiction 73
2.3.5 Statistical Approaches to Computed Chemical Shifts 74
2.3.6 Computed Coupling Constants 76
2.3.7 Case Studies 77
2.3.7.1 Hexacyclinol 77
2.3.7.2 Maitotoxin 79
2.3.7.3 VannusalB 80
2.3.7.4 Conicasterol F 81
2.3.7.5 I-Adamantyl Cation 81
2.4 Optical Rotation, Optical Rotatory Dispersion, Electronic Circular
Dichroism, and Vibrational Circular Dichroism 82
2.4.1 Case Studies 85
2.4.1.1 SolventEffect 85
2.4.1.2 ChiralSolventImprinting 86
CONTENTS iX
2.4.1.3 Plumericin and Prismatomerin 87
2.4.1.4 2,3-Hexadiene 88
2.4.1.5 Multilayered Paracyclophane 89
2.4.1.6 Optical Activity of an Octaphyrin 90
2.5 Interview: Jonathan Goodman 90
References 93
3. Fundamentals of Organic Chemistry 99
3.1 Bond Dissociation Enthalpy 99
3.1.1 Case Study of BDE: Trends in the R-X BDE 102
3.2 Acidity 104
3.2.1 Case Studies of Acidity 107
3.2.1.1 Carbon Acidity of Strained Hydrocarbons 107
3.2.1.2 Origin of the Acidity of Carboxylic Acids 113
3.2.1.3 Acidity of the Amino Acids 116
3.3 Isomerism and Problems With DFT 119
3.3.1 Conformational Isomerism 119
3.3.2 Conformations of Amino Acids 121
3.3.3 Alkane Isomerism and DFT Errors 123
3.3.3.1 Chemical Conséquences of Dispersion 131
3.4 Ring Strain Energy 132
3.4.1 RSE of Cyclopropane (28) and Cylcobutane (29) 138
3.5 Aromaticity 144
3.5.1 Aromatic Stabilization Energy(ASE) 145
3.5.2 Nucleus-Independent Chemical Shift (NICS) 150
3.5.3 Case Studies of Aromatic Compounds 155
3.5.3.1 [nJAnnulenes 155
3.5.3.2 The Mills-NixonEffect 166
3.5.3.3 Aromaticity Versus Strain 171
3.5.4 Jt-Jt Stacking 173
3.6 Interview: Professor Paul Von Ragué Schleyer 177
References 180
4. Pericyclic Reactions 197
4.1 The Diels-Alder Reaction 198
4.1.1 The Concerted Reaction of 1,3-Butadiene with Ethylene 199
4.1.2 The Nonconcerted Réaction of 1,3-Butadiene with
Ethylene 207
X CONTENTS
4.1.3 Kinetic Isotope Effects and the Nature of the Diels-Alder
Transition State 209
4.1.4 Transition State Distortion Energy 214
4.2 The Cope Rearrangement 215
4.2.1 Theoretical Considerations 217
4.2.2 Computational Results 219
4.2.3 Chameleons and Centaurs 227
4.3 The Bergman Cyclization 233
4.3.1 Theoretical Considerations 237
4.3.2 Activation and Reaction Energies of the Parent Bergman
Cyclization 239
4.3.3 The cd Criteria and Cyclic Enediynes 244
4.3.4 Myers-Saito and Schmittel Cyclization 249
4.4 Bispericyclic Reactions 256
4.5 Pseudopericyclic Reactions 260
4.6 Torquoselectivity 267
4.7 Interview: Professor Weston Thatcher Borden 278
References 282
5. Diradicals and Carbenes 297
5.1 Methylene 298
5.1.1 Theoretical Considerations of Methylene 298
5.1.2 TheH-C-H Anglei nTriplet Methylene 299
5.1.3 The Methylene and Dichloromethylene
Singlet-Triplet Energy Gap 300
5.2 Phenylnitrene and Phenylcarbene 304
5.2.1 The Low Lying States of Phenylnitrene and
Phenylcarbene 305
5.2.2 Ring Expansion of Phenylnitrene and Phenylcarbene 312
5.2.3 Substituent Effects on the Rearrangement of
Phenylnitrene 317
5.3 Tetramethyleneethane 324
5.3.1 Theoretical Considérations of Tetramethyleneethane 326
5.3.2 Is TME a Ground-State Singlet or Triplet? 326
5.4 Oxyallyl Diradical 330
5.5 Benzynes 333
5.5.1 Theoretical Considérations of Benzyne 333
5.5.2 Relative Energies of the Benzynes 336
5.5.3 Structure of m-Benzyne 341
CONTENTS Xi
5.5.4 The Singlet-Triplet Gap and Reactivity of the Benzynes 345
5.6 Tunneling of Carbenes 349
5.6.1 Tunneling control 353
5.7 Interview: Professor Henry Fritz Schaefer 355
5.8 Interview: Professor Peter R. Schreiner 357
References 360
6. Organic Reactions of Anions 373
6.1 Substitution Reactions 373
6.1.1 The Gas Phase Sn2 Reaction 374
6.1.2 Effects of Solvent on Sn2 Reactions 385
6.2 Asymmetrie Induction Via 1,2-Addition to Carbonyl
Compounds 391
6.3 Asymmetrie Organocatalysis of Aldol Reactions 404
6.3.1 Mechanism of Amine-Catalyzed Intermolecular Aldol
Reactions 409
6.3.2 Mechanism of Proline-Catalyzed Intramolecular Aldol
Reactions 417
6.3.3 Comparison with the Mannich Reaction 421
6.3.4 Catalysis of the Aldol Reaction in Water 426
6.3.5 Another Organocatalysis Example—The Claisen
Rearrangement 429
6.4 Interview: Professor Kendall N. Houk 432
References 435
7. Solution-PhaseOrganic Chemistry 445
7.1 Aqueous Diels-Alder Reactions 446
7.2 Glucose 1 452
7.2.1 Models Compounds: Ethylene Glycol and Glycerol 453
7.2.1.1 Ethylene Glycol 453
7.2.1.2 Glycerol 458
7.2.2 Solvation Studies of Glucose 460
7.3 Nucleic Acids 468
7.3.1 Nucleic Acid Bases 469
7.3.1.1 Cytosine 469
7.3.1.2 Guanine 473
7.3.1.3 Adenine 475
7.3.1.4 Uracil and Thymine 477
7.3.2 Base Pairs 479
xii CONTENTS
7.4 Amino Acids 489
7.5 Interview: Professor Christopher J. Cramer 492
References 496
8. Organic Reaction Dynamics , 505
8.1 A Brief Introduction To Molecular Dynamics Trajectory
Computations 508
8.1.1 Integrating the Equations of Motion 508
8.1.2 SelectingthePES 510
8.1.3 Initial Conditions 511
8.2 Statistical Kinetic Theories 512
8.3 Examples of Organic Réactions With Non-Statistical Dynamics 514
8.3.1 [l,3]-Sigmatropic Rearrangement of
Bicyclo[3.2.0]hex-2-ene 514
8.3.2 Life in the Caldera: Concerted versus Diradical
Mechanisms 518
8.3.2.1 Rearrangement of Vinylcyclopropane
to Cyclopentene 520
8.3.2.2 Bicyclo[3.1.0]hex-2-ene 20 524
8.3.2.3 Cyclopropane Stereomutation 526
8.3.3 Entrance into Intermediates from Above 530
8.3.3.1 Deazetization of 2,3-Diazabicyclo[2.2.1 ]hept-2-ene
31 530
8.3.4 Avoiding Local Minima 533
8.3.4.1 Methyl Loss from Acetone Radica Cation 533
8.3.4.2 Cope Rearrangement of 1,2,6-Heptatriene 534
8.3.4.3 The SnI Reaction: HO + CH3F 536
8.3.4.4 Reaction of Fluoride with Methyl
Hydroperoxide 538
8.3.5 Bifurcating Surfaces: One TS, Two Products 539
8.3.5.1 C2-C6 Enyne Allene Cyclization 540
8.3.5.2 Cycloadditions Involving Ketenes 543
8.3.5.3 Diels-Alder Reactions: Steps toward Predicting
Dynamic Effects on Bifurcating Surfaces 547
8.3.6 Stepwise Reaction on a Concerted Surface 550
8.3.6.1 Rearrangement of Protonated Pinacolyl
Alcohol 550
8.3.7 Roaming Mechanism 551
8.3.8 A Roundabout SiV2 reaction 553
8.3.9 Hydroboration: Dynamical or Statistical? 554
CONTENTS Xiii
8.3.10 A Look at the Wolff Rearrangement 555
8.4 Conclusions 557
8.5 Interview: Professor Daniel Singleton 558
References 561
9. Computational Approaches to Understanding Enzymes 569
9.1 Models for Enzymatic Activity 569
9.2 Strategy for Computational Enzymology 573
9.2.1 High Level QM/MM Computations of Enzymes 576
9.2.2 Chorismate Mutase 578
9.2.3 Catechol-O-Methyltransferase (COMT) 582
9.3 De Novo Design of Enzymes 586
References 592
Index
599
|
| any_adam_object | 1 |
| author | Bachrach, Steven M. 1959- |
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| dewey-ones | 547 - Organic chemistry |
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| dewey-search | 547.001/51 |
| dewey-sort | 3547.001 251 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| edition | 2. ed. |
| format | Book |
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| id | DE-604.BV041916338 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-10T01:08:14Z |
| institution | BVB |
| isbn | 9781118291924 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-027359934 |
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| physical | XXI, 607 S. |
| publishDate | 2014 |
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| publisher | Wiley |
| record_format | marc |
| spelling | Bachrach, Steven M. 1959- Verfasser (DE-588)172949297 aut Computational organic chemistry Steven M. Bachrach 2. ed. Hoboken, New Jersey Wiley 2014 XXI, 607 S. txt rdacontent n rdamedia nc rdacarrier Includes bibliographical references and index SCIENCE / Chemistry / Organic bisacsh Chemie Mathematik Mathematisches Modell Chemistry, Organic / Mathematics Chemistry, Organic / Mathematical models Theoretische organische Chemie (DE-588)4185101-8 gnd rswk-swf Organische Chemie (DE-588)4043793-0 gnd rswk-swf Computational chemistry (DE-588)4290091-8 gnd rswk-swf Theoretische organische Chemie (DE-588)4185101-8 s DE-604 Computational chemistry (DE-588)4290091-8 s Organische Chemie (DE-588)4043793-0 s 1\p DE-604 Erscheint auch als Online-Ausgabe 1-118-67119-8 Erscheint auch als Online-Ausgabe 978-1-118-67113-9 Erscheint auch als Online-Ausgabe 978-1-118-67119-1 Erscheint auch als Online-Ausgabe 978-1-118-67122-1 HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027359934&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Bachrach, Steven M. 1959- Computational organic chemistry SCIENCE / Chemistry / Organic bisacsh Chemie Mathematik Mathematisches Modell Chemistry, Organic / Mathematics Chemistry, Organic / Mathematical models Theoretische organische Chemie (DE-588)4185101-8 gnd Organische Chemie (DE-588)4043793-0 gnd Computational chemistry (DE-588)4290091-8 gnd |
| subject_GND | (DE-588)4185101-8 (DE-588)4043793-0 (DE-588)4290091-8 |
| title | Computational organic chemistry |
| title_auth | Computational organic chemistry |
| title_exact_search | Computational organic chemistry |
| title_full | Computational organic chemistry Steven M. Bachrach |
| title_fullStr | Computational organic chemistry Steven M. Bachrach |
| title_full_unstemmed | Computational organic chemistry Steven M. Bachrach |
| title_short | Computational organic chemistry |
| title_sort | computational organic chemistry |
| topic | SCIENCE / Chemistry / Organic bisacsh Chemie Mathematik Mathematisches Modell Chemistry, Organic / Mathematics Chemistry, Organic / Mathematical models Theoretische organische Chemie (DE-588)4185101-8 gnd Organische Chemie (DE-588)4043793-0 gnd Computational chemistry (DE-588)4290091-8 gnd |
| topic_facet | SCIENCE / Chemistry / Organic Chemie Mathematik Mathematisches Modell Chemistry, Organic / Mathematics Chemistry, Organic / Mathematical models Theoretische organische Chemie Organische Chemie Computational chemistry |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027359934&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT bachrachstevenm computationalorganicchemistry |