Computational organic chemistry:
"This book provides a practical overview of the ways in which computational modeling methods and applications can be used in organic chemistry to predict the structure and reactivity of organic molecules. After a concise survey of computational methods, the book presents in-depth case studies t...
Saved in:
| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Hoboken, N.J.
Wiley-Interscience
2007
|
| Subjects: | |
| Online Access: | Table of contents only Contributor biographical information Publisher description Inhaltsverzeichnis |
| Summary: | "This book provides a practical overview of the ways in which computational modeling methods and applications can be used in organic chemistry to predict the structure and reactivity of organic molecules. After a concise survey of computational methods, the book presents in-depth case studies that show how various computational methods have provided critical insight into the nature of organic mechanisms. This is a great reference for practicing physical organic and computational chemists, as well as a thought-provoking textbook for graduate-level courses in computational chemistry and organic chemistry."--BOOK JACKET. |
| Item Description: | Includes bibliographical references and index |
| Physical Description: | XVIII, 478 S. graph. Darst. 25 cm |
| ISBN: | 9780471713425 |
Staff View
MARC
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| 245 | 1 | 0 | |a Computational organic chemistry |c Steven M. Bachrach |
| 264 | 1 | |a Hoboken, N.J. |b Wiley-Interscience |c 2007 | |
| 300 | |a XVIII, 478 S. |b graph. Darst. |c 25 cm | ||
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| 500 | |a Includes bibliographical references and index | ||
| 520 | 1 | |a "This book provides a practical overview of the ways in which computational modeling methods and applications can be used in organic chemistry to predict the structure and reactivity of organic molecules. After a concise survey of computational methods, the book presents in-depth case studies that show how various computational methods have provided critical insight into the nature of organic mechanisms. This is a great reference for practicing physical organic and computational chemists, as well as a thought-provoking textbook for graduate-level courses in computational chemistry and organic chemistry."--BOOK JACKET. | |
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| adam_text | ^^M CONTENTS
Acknowledgments xi
Preface xiii
Chapter 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 The Born Oppenheimer Approximation 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 Principle 7
1.1.8 Basis Sets 8
1.2 Electron Correlation: Post Hartree Fock Methods 12
1.2.1 Configuration Interaction (CI) 14
1.2.2 Size Consistency 15
1.2.3 Perturbation Theory 16
1.2.4 Coupled Cluster Theory 16
1.2.5 Multiconfiguration SCF (MCSCF) Theory and Complete
Active Space SCF (CASSCF) Theory 17
1.2.6 Composite Energy Methods 19
1.3 Density Functional Theory (DFT) 21
1.3.1 The Exchange Correlation Functionals 23
1.4 Geometry Optimization 24
1.5 Population Analysis 27
1.5.1 Orbital Based Population Methods 28
1.5.2 Topological Electron Density Analysis 29
1.6 Computed Spectral Properties 30
1.6.1 IR Spectroscopy 30
vii
VÜi CONTENTS
1.6.2 Nuclear Magnetic Resonance 33
1.6.3 Optical Rotation and Optical Rotatory
Dispersion 34
1.7 References 37
Chapter 2. Fundamentals of Organic Chemistry 43
2.1 Bond Dissociation Enthalpy 43
2.1.1 Case Studies of BDE 46
2.2 Acidity 50
2.2.1 Case Studies of Acidity 53
2.3 Ring Strain Energy 64
2.3.1 RSE of Cyclopropane (23) and Cyclobutane (24) 70
2.4 Aromaticity 76
2.4.1 Aromatic Stabilisation Energy (ASE) 77
2.4.2 Nucleus Independent Chemical Shift (NICS) 81
2.4.3 Case Studies of Aromatic Compounds 87
2.5 Interview: Professor Paul von Rague Schleyer 103
2.6 References 106
Chapter 3. Pericydic Reactions 117
3.1 The Diels Alder Reaction 118
3.1.1 The Concerted Reaction of 1,3 Butadiene with Ethylene 119
3.1.2 The Nonconcerted Reaction of 1,3 Butadiene
with Ethylene 126
3.1.3 Kinetic Isotope Effects and the Nature of the
Diels Alder Transition State 128
3.2 The Cope Rearrangement 133
3.2.1 Theoretical Considerations 135
3.2.2 Computational Results 136
3.2.3 Chameleons and Centaurs 143
3.3 The Bergman Cyclization 148
3.3.1 Theoretical Considerations 153
3.3.2 Activation and Reaction Energies of the
Parent Bergman Cyclization 153
3.3.3 The cd Criteria and Cyclic Enediynes 161
3.3.4 Myers Saito and Schmittel Cyclization 165
3.4 Pseudopericyclic Reactions 170
3.5 Torquoselectivity 177
3.6 Interview: Professor Weston Thatcher Borden 190
3.7 References 194
CONTENTS iX
Chapter 4. Diradicals and Carbenes 207
4.1 Methylene 208
4.1.1 Theoretical Considerations of Methylene 208
4.1.2 The H—C—H Angle in Triplet Methylene 209
4.1.3 The Methylene Singlet Triplet Energy Gap 209
4.2 Phenylnitrene and Phenylcarbene 213
4.2.1 The Low Lying States of Phenylnitrene and
Phenylcarbene 214
4.2.2 Ring Expansion of Phenylnitrene and Phenylcarbene 221
4.2.3 Substituent Effects on the Rearrangement of Phenylnitrene 226
4.3 Tetramethyleneethane 231
4.3.1 Theoretical Considerations of Tetramethyleneethane 233
4.3.2 Is TME a Ground State Singlet or Triplet? 235
4.4 Benzynes 238
4.4.1 Theoretical Considerations of Benzyne 238
4.4.2 Relative Energies of the Benzynes 241
4.4.3 Structure of m Benzyne 246
4.4.4 The Singlet Triplet Gap and Reactivity of
the Benzynes 250
4.5 Intramolecular Addition of Radicals to
C—C Double Bonds 253
4.5.1 Cyclization of Acyl Substituted Hexenyl Radicals 253
4.5.2 Cyclization of l,3 Hexadiene 5 yn l yl Radical 258
4.6 Interview: Professor Henry Fritz Schaefer 264
4.7 References 266
Chapter 5. Organic Reactions of Anions 279
5.1 Substitution Reactions 279
5.1.1 The Gas Phase SN2 Reaction 280
5.1.2 Nucleophilic Substitution at Heteroatoms 290
5.1.3 Solvent Effects on SN2 Reactions 296
5.2 Asymmetrie Induction via 1,2 Addition to Carbonyl Compounds 301
5.3 Asymmetrie Organocatalysis of Aldol Reactions 314
5.3.1 Mechanism of Amine Catalyzed Intermolecular
Aldol Reactions 318
5.3.2 Mechanism of Proline Catalyzed Intramolecular
Aldol Reactions 325
5.3.3 Comparison with the Mannich Reaction 328
5.3.4 Catalysis of the Aldol Reaction in Water 330
5.4 Interview: Professor Kendall N. Houk 335
5.5 References 339
X CONTENTS
Chapter 6. Solution Phase Organic Chemistry 349
6.1 Computational Approaches to Solvation 350
6.1.1 Microsolvation 350
6.1.2 Implicit Solvent Models 351
6.1.3 Hybrid Solvation Models 356
6.2 Aqueous Diels Alder Reactions 357
6.3 Glucose 364
6.3.1 Models Compounds: Ethylene Glycol and Glycerol 364
6.3.2 Solvation Studies of Glucose 372
6.4 Nucleic Acids 380
6.4.1 Nucleic Acid Bases 380
6.4.2 Base Pairs 392
6.5 Interview: Professor Christopher J. Cramer 399
6.6 References 403
Chapter 7. Organic Reaction Dynamics 413
7.1 A Brief Introduction to Molecular Dynamics Trajectory
Computations 416
7.1.1 Integrating the Equations of Motion 416
7.1.2 Selecting the PES 418
7.1.3 Initial Conditions 419
7.2 Statistical Kinetic Theories 420
7.3 Examples of Organic Reactions with Nonstatistical Dynamics 422
7.3.1 [1,3] Sigmatropic Rearrangement of
Bicyclo[3.2.0]hepte 2 ene 422
7.3.2 Life in the Caldera: Concerted Versus Diradical
Mechanisms 425
7.3.3 Entrance into Intermediates from Above 437
7.3.4 Avoiding Local Minima 440
7.3.5 Crossing Ridges: One TS, Two Products 444
7.3.6 Stepwise Reaction on a Concerted Surface 453
7.4 Conclusions 454
7.5 Interview: Professor Daniel Singleton 455
7.6 References 458
Index 463
i:
|
| adam_txt |
^^M CONTENTS
Acknowledgments xi
Preface xiii
Chapter 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 The Born Oppenheimer Approximation 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 Principle 7
1.1.8 Basis Sets 8
1.2 Electron Correlation: Post Hartree Fock Methods 12
1.2.1 Configuration Interaction (CI) 14
1.2.2 Size Consistency 15
1.2.3 Perturbation Theory 16
1.2.4 Coupled Cluster Theory 16
1.2.5 Multiconfiguration SCF (MCSCF) Theory and Complete
Active Space SCF (CASSCF) Theory 17
1.2.6 Composite Energy Methods 19
1.3 Density Functional Theory (DFT) 21
1.3.1 The Exchange Correlation Functionals 23
1.4 Geometry Optimization 24
1.5 Population Analysis 27
1.5.1 Orbital Based Population Methods 28
1.5.2 Topological Electron Density Analysis 29
1.6 Computed Spectral Properties 30
1.6.1 IR Spectroscopy 30
vii
VÜi CONTENTS
1.6.2 Nuclear Magnetic Resonance 33
1.6.3 Optical Rotation and Optical Rotatory
Dispersion 34
1.7 References 37
Chapter 2. Fundamentals of Organic Chemistry 43
2.1 Bond Dissociation Enthalpy 43
2.1.1 Case Studies of BDE 46
2.2 Acidity 50
2.2.1 Case Studies of Acidity 53
2.3 Ring Strain Energy 64
2.3.1 RSE of Cyclopropane (23) and Cyclobutane (24) 70
2.4 Aromaticity 76
2.4.1 Aromatic Stabilisation Energy (ASE) 77
2.4.2 Nucleus Independent Chemical Shift (NICS) 81
2.4.3 Case Studies of Aromatic Compounds 87
2.5 Interview: Professor Paul von Rague Schleyer 103
2.6 References 106
Chapter 3. Pericydic Reactions 117
3.1 The Diels Alder Reaction 118
3.1.1 The Concerted Reaction of 1,3 Butadiene with Ethylene 119
3.1.2 The Nonconcerted Reaction of 1,3 Butadiene
with Ethylene 126
3.1.3 Kinetic Isotope Effects and the Nature of the
Diels Alder Transition State 128
3.2 The Cope Rearrangement 133
3.2.1 Theoretical Considerations 135
3.2.2 Computational Results 136
3.2.3 Chameleons and Centaurs 143
3.3 The Bergman Cyclization 148
3.3.1 Theoretical Considerations 153
3.3.2 Activation and Reaction Energies of the
Parent Bergman Cyclization 153
3.3.3 The cd Criteria and Cyclic Enediynes 161
3.3.4 Myers Saito and Schmittel Cyclization 165
3.4 Pseudopericyclic Reactions 170
3.5 Torquoselectivity 177
3.6 Interview: Professor Weston Thatcher Borden 190
3.7 References 194
CONTENTS iX
Chapter 4. Diradicals and Carbenes 207
4.1 Methylene 208
4.1.1 Theoretical Considerations of Methylene 208
4.1.2 The H—C—H Angle in Triplet Methylene 209
4.1.3 The Methylene Singlet Triplet Energy Gap 209
4.2 Phenylnitrene and Phenylcarbene 213
4.2.1 The Low Lying States of Phenylnitrene and
Phenylcarbene 214
4.2.2 Ring Expansion of Phenylnitrene and Phenylcarbene 221
4.2.3 Substituent Effects on the Rearrangement of Phenylnitrene 226
4.3 Tetramethyleneethane 231
4.3.1 Theoretical Considerations of Tetramethyleneethane 233
4.3.2 Is TME a Ground State Singlet or Triplet? 235
4.4 Benzynes 238
4.4.1 Theoretical Considerations of Benzyne 238
4.4.2 Relative Energies of the Benzynes 241
4.4.3 Structure of m Benzyne 246
4.4.4 The Singlet Triplet Gap and Reactivity of
the Benzynes 250
4.5 Intramolecular Addition of Radicals to
C—C Double Bonds 253
4.5.1 Cyclization of Acyl Substituted Hexenyl Radicals 253
4.5.2 Cyclization of l,3 Hexadiene 5 yn l yl Radical 258
4.6 Interview: Professor Henry "Fritz" Schaefer 264
4.7 References 266
Chapter 5. Organic Reactions of Anions 279
5.1 Substitution Reactions 279
5.1.1 The Gas Phase SN2 Reaction 280
5.1.2 Nucleophilic Substitution at Heteroatoms 290
5.1.3 Solvent Effects on SN2 Reactions 296
5.2 Asymmetrie Induction via 1,2 Addition to Carbonyl Compounds 301
5.3 Asymmetrie Organocatalysis of Aldol Reactions 314
5.3.1 Mechanism of Amine Catalyzed Intermolecular
Aldol Reactions 318
5.3.2 Mechanism of Proline Catalyzed Intramolecular
Aldol Reactions 325
5.3.3 Comparison with the Mannich Reaction 328
5.3.4 Catalysis of the Aldol Reaction in Water 330
5.4 Interview: Professor Kendall N. Houk 335
5.5 References 339
X CONTENTS
Chapter 6. Solution Phase Organic Chemistry 349
6.1 Computational Approaches to Solvation 350
6.1.1 Microsolvation 350
6.1.2 Implicit Solvent Models 351
6.1.3 Hybrid Solvation Models 356
6.2 Aqueous Diels Alder Reactions 357
6.3 Glucose 364
6.3.1 Models Compounds: Ethylene Glycol and Glycerol 364
6.3.2 Solvation Studies of Glucose 372
6.4 Nucleic Acids 380
6.4.1 Nucleic Acid Bases 380
6.4.2 Base Pairs 392
6.5 Interview: Professor Christopher J. Cramer 399
6.6 References 403
Chapter 7. Organic Reaction Dynamics 413
7.1 A Brief Introduction to Molecular Dynamics Trajectory
Computations 416
7.1.1 Integrating the Equations of Motion 416
7.1.2 Selecting the PES 418
7.1.3 Initial Conditions 419
7.2 Statistical Kinetic Theories 420
7.3 Examples of Organic Reactions with Nonstatistical Dynamics 422
7.3.1 [1,3] Sigmatropic Rearrangement of
Bicyclo[3.2.0]hepte 2 ene 422
7.3.2 Life in the Caldera: Concerted Versus Diradical
Mechanisms 425
7.3.3 Entrance into Intermediates from Above 437
7.3.4 Avoiding Local Minima 440
7.3.5 Crossing Ridges: One TS, Two Products 444
7.3.6 Stepwise Reaction on a Concerted Surface 453
7.4 Conclusions 454
7.5 Interview: Professor Daniel Singleton 455
7.6 References 458
Index 463
i: |
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| author | Bachrach, Steven M. 1959- |
| author_GND | (DE-588)172949297 |
| author_facet | Bachrach, Steven M. 1959- |
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| author_sort | Bachrach, Steven M. 1959- |
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| building | Verbundindex |
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| callnumber-first | Q - Science |
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| callnumber-sort | QD 3255.5 M35 |
| callnumber-subject | QD - Chemistry |
| classification_rvk | VC 6100 VK 5700 |
| classification_tum | CHE 026f CHE 150f CHE 606f |
| ctrlnum | (OCoLC)77485972 (DE-599)BVBBV022881710 |
| dewey-full | 547.001/51 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 547 - Organic chemistry |
| dewey-raw | 547.001/51 |
| dewey-search | 547.001/51 |
| dewey-sort | 3547.001 251 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Chemie |
| discipline_str_mv | Chemie / Pharmazie Physik Chemie |
| format | Book |
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| id | DE-604.BV022881710 |
| illustrated | Illustrated |
| index_date | 2024-07-02T18:50:43Z |
| indexdate | 2024-07-09T21:07:39Z |
| institution | BVB |
| isbn | 9780471713425 |
| language | English |
| lccn | 2006102177 |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-016086676 |
| oclc_num | 77485972 |
| open_access_boolean | |
| owner | DE-91G DE-BY-TUM DE-29T DE-19 DE-BY-UBM DE-11 DE-20 |
| owner_facet | DE-91G DE-BY-TUM DE-29T DE-19 DE-BY-UBM DE-11 DE-20 |
| physical | XVIII, 478 S. graph. Darst. 25 cm |
| publishDate | 2007 |
| publishDateSearch | 2007 |
| publishDateSort | 2007 |
| publisher | Wiley-Interscience |
| record_format | marc |
| spelling | Bachrach, Steven M. 1959- Verfasser (DE-588)172949297 aut Computational organic chemistry Steven M. Bachrach Hoboken, N.J. Wiley-Interscience 2007 XVIII, 478 S. graph. Darst. 25 cm txt rdacontent n rdamedia nc rdacarrier Includes bibliographical references and index "This book provides a practical overview of the ways in which computational modeling methods and applications can be used in organic chemistry to predict the structure and reactivity of organic molecules. After a concise survey of computational methods, the book presents in-depth case studies that show how various computational methods have provided critical insight into the nature of organic mechanisms. This is a great reference for practicing physical organic and computational chemists, as well as a thought-provoking textbook for graduate-level courses in computational chemistry and organic chemistry."--BOOK JACKET. Chimie organique - Mathématiques Chimie organique - Modèles mathématiques Chimie quantique Computational chemistry gtt Organische chemie gtt 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 Computational chemistry (DE-588)4290091-8 s Organische Chemie (DE-588)4043793-0 s DE-604 Theoretische organische Chemie (DE-588)4185101-8 s http://www.loc.gov/catdir/toc/ecip077/2006102177.html Table of contents only http://www.loc.gov/catdir/enhancements/fy0740/2006102177-b.html Contributor biographical information http://www.loc.gov/catdir/enhancements/fy0740/2006102177-d.html Publisher description HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016086676&sequence=000010&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Bachrach, Steven M. 1959- Computational organic chemistry Chimie organique - Mathématiques Chimie organique - Modèles mathématiques Chimie quantique Computational chemistry gtt Organische chemie gtt 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_exact_search_txtP | 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 | Chimie organique - Mathématiques Chimie organique - Modèles mathématiques Chimie quantique Computational chemistry gtt Organische chemie gtt 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 | Chimie organique - Mathématiques Chimie organique - Modèles mathématiques Chimie quantique Computational chemistry Organische chemie Mathematik Mathematisches Modell Chemistry, Organic Mathematics Chemistry, Organic Mathematical models Theoretische organische Chemie Organische Chemie |
| url | http://www.loc.gov/catdir/toc/ecip077/2006102177.html http://www.loc.gov/catdir/enhancements/fy0740/2006102177-b.html http://www.loc.gov/catdir/enhancements/fy0740/2006102177-d.html http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016086676&sequence=000010&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT bachrachstevenm computationalorganicchemistry |