The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties 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 to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book s ancillary website comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

The Second Edition demonstrates how computationalchemistry continues to shed new light on organic chemistryThe 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 dynamicsThe 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 websitecomporgchem.com, which offers updates and supportinginformation. Plus, every cited article that is available inelectronic form is listed with a link to the article.

AcknowledgementsPrefacePreface to the First Edition1. Quantum Mechanics for Organic Chemistry1.1 Approximations to the Schrödinger Equation - the Hartree Fock Method1.2 Electron Correlation - Post-Hartree-Fock Methods1.3 Density Functional Theory (DFT)1.4 Computational Approaches to Solvation1.5 Hybrid QM/MM methods1.6 Potential Energy Surfaces1.7 Population Analysis1.8. Interview: Stefan Grimme1.9 References2. Computed Spectral Properties and Structure Identification2.1 Computed Bond Lengths and Angles2.2 IR spectroscopy2.3 Nuclear Magnetic Resonance2.4 Optical Rotation, Optical Rotatory Dispersion, Electronic Circular Dichroism and Vibrational Circular Dichroism2.5 Interview: Jonathan Goodman2.6 References3. Fundamentals of Organic Chemistry3.1 Bond Dissociation Enthalpy3.2 Acidity3.3 Isomerism and Problems with DFT3.4 Ring Strain Energy3.5 Aromaticity3.6 Interview: Professor Paul von Ragué Schleyer3.7 References4. Pericyclic Reactions4.1 The Diels-Alder Reaction4.2 The Cope Rearrangement4.3 The Bergman Cyclization4.4 Bispericyclic Reactions4.5 Pseudopericyclic Reactions4.6 Torquoselectivity4.7 Interview: Professor Weston Thatcher Borden4.8 References5. Diradicals and Carbenes5.1 Methylene5.2 Phenylnitrene and Phenylcarbene5.3 Tetramethyleneethane5.4 Oxyallyl diradical5.5 Benzynes5.6 Tunneling of Carbenes5.7 Interview: Professor Henry "Fritz" Schaefer5.8 Interview: Professor Peter R. Schreiner5.9 References6. Organic Reactions of Anions6.1 Substitution Reactions6.2 Asymmetric Induction via 1,2-Addition to Carbonyl Compounds6.3 Asymmetric Organocatalysis of Aldol Reactions6.4 Interview - Professor Kendall N. Houk6.5 References7. Solution-Phase Organic Chemistry7.2 Glucose7.3 Nucleic Acids7.4 Amino Acids7.5 Interview: Professor Christopher J. Cramer7.6 References8. Organic Reaction Dynamics8.1 A Brief Introduction to Molecular Dynamics Trajectory Computations8.2 Statistical Kinetic Theories8.3 Examples of Organic Reactions with Non-statistical Dynamics8.4 Conclusions8.5 Interview: Professor Daniel Singleton8.6 References9. Computational Approaches to Understanding Enzymes9.1 Models for enzymatic activity9.2 Strategy for computational enzymology9.3 De Novo Design of Enzymes9.4 References