Bachrach Computational Organic Chemistry

2. Auflage 2014
ISBN: 978-1-118-67113-9
Verlag: John Wiley & Sons
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 632 Seiten, E-Book

The Second Edition demonstrates how computationalchemistry continues to shed new light on organic chemistry
The Second Edition of author Steven Bachrach'shighly acclaimed Computational Organic Chemistry reflectsthe tremendous advances in computational methods since thepublication of the First Edition, explaining how theseadvances have shaped our current understanding of organicchemistry. Readers familiar with the First Edition willdiscover new and revised material in all chapters, including newcase studies and examples. There's also a new chapterdedicated to computational enzymology that demonstrates howprinciples of quantum mechanics applied to organic reactions can beextended to biological systems.
Computational Organic Chemistry covers a broad range ofproblems and challenges in organic chemistry where computationalchemistry has played a significant role in developing new theoriesor where it has provided additional evidence to supportexperimentally derived insights. Readers do not have to be expertsin quantum mechanics. The first chapter of the book introduces allof the major theoretical concepts and definitions of quantummechanics followed by a chapter dedicated to computed spectralproperties and structure identification. Next, the book covers:
* Fundamentals of organic chemistry
* Pericyclic reactions
* Diradicals and carbenes
* Organic reactions of anions
* Solution-phase organic chemistry
* Organic reaction dynamics
The final chapter offers new computational approaches tounderstand enzymes. The book features interviews with preeminentcomputational chemists, underscoring the role of collaboration indeveloping new science. Three of these interviews are new to thisedition.
Readers interested in exploring individual topics in greaterdepth should turn to the book's ancillary websitewww.comporgchem.com, which offers updates and supportinginformation. Plus, every cited article that is available inelectronic form is listed with a link to the article.

Autoren/Hrsg.

Bachrach, Steven M.

Inhaltsverzeichnis

Acknowledgements
Preface
Preface to the First Edition
1. Quantum Mechanics for Organic Chemistry
1.1 Approximations to the Schrödinger Equation - the Hartree Fock Method
1.2 Electron Correlation - Post-Hartree-Fock Methods
1.3 Density Functional Theory (DFT)
1.4 Computational Approaches to Solvation
1.5 Hybrid QM/MM methods
1.6 Potential Energy Surfaces
1.7 Population Analysis
1.8. Interview: Stefan Grimme
1.9 References
2. Computed Spectral Properties and Structure Identification
2.1 Computed Bond Lengths and Angles
2.2 IR spectroscopy
2.3 Nuclear Magnetic Resonance
2.4 Optical Rotation, Optical Rotatory Dispersion, Electronic Circular Dichroism and Vibrational Circular Dichroism
2.5 Interview: Jonathan Goodman
2.6 References
3. Fundamentals of Organic Chemistry
3.1 Bond Dissociation Enthalpy
3.2 Acidity
3.3 Isomerism and Problems with DFT
3.4 Ring Strain Energy
3.5 Aromaticity
3.6 Interview: Professor Paul von Ragué Schleyer
3.7 References
4. Pericyclic Reactions
4.1 The Diels-Alder Reaction
4.2 The Cope Rearrangement
4.3 The Bergman Cyclization
4.4 Bispericyclic Reactions
4.5 Pseudopericyclic Reactions
4.6 Torquoselectivity
4.7 Interview: Professor Weston Thatcher Borden
4.8 References
5. Diradicals and Carbenes
5.1 Methylene
5.2 Phenylnitrene and Phenylcarbene
5.3 Tetramethyleneethane
5.4 Oxyallyl diradical
5.5 Benzynes
5.6 Tunneling of Carbenes
5.7 Interview: Professor Henry "Fritz" Schaefer
5.8 Interview: Professor Peter R. Schreiner
5.9 References
6. Organic Reactions of Anions
6.1 Substitution Reactions
6.2 Asymmetric Induction via 1,2-Addition to Carbonyl Compounds
6.3 Asymmetric Organocatalysis of Aldol Reactions
6.4 Interview - Professor Kendall N. Houk
6.5 References
7. Solution-Phase Organic Chemistry
7.2 Glucose
7.3 Nucleic Acids
7.4 Amino Acids
7.5 Interview: Professor Christopher J. Cramer
7.6 References
8. Organic Reaction Dynamics
8.1 A Brief Introduction to Molecular Dynamics Trajectory Computations
8.2 Statistical Kinetic Theories
8.3 Examples of Organic Reactions with Non-statistical Dynamics
8.4 Conclusions
8.5 Interview: Professor Daniel Singleton
8.6 References
9. Computational Approaches to Understanding Enzymes
9.1 Models for enzymatic activity
9.2 Strategy for computational enzymology
9.3 De Novo Design of Enzymes
9.4 References

Über Autor(innen)

STEVEN M. BACHRACH is the Dr. D. R. Semmes DistinguishedProfessor of Chemistry at Trinity University. Dr. Bachrach haspublished some 125 articles. With the support of the NationalScience Foundation and the Welch Foundation, he researchescomputational approaches to build our understanding of nucleophilicsubstitution reactions and the role of solvents.