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Computational Organic Chemistry


Description: The majority of approaches to solving problems in organic chemistry involve some component of computational chemistry: for example, predicting structures, reactions, or describing the physical properties. This book aims to introduce the computational modeling methods used as standard tools by organic chemists for searching, rationalizing, and predicting structure and reactivity of organic molecules.  By describing case studies and practical examples that highlight the strengths and limitations of each method, the reader is able to develop a feel for the correct "tool" to use in the context of a typical problem. Topics discussed include: simple molecular properties, pericyclic reactions, carbenes and radicals, anion chemistry, solvent effects, and more. 

Computational Organic Chemistry introduces the computational modeling methods used as standard tools by organic chemists for searching for, rationalizing, and predicting structure and reactivity of organic molecules. Topics discussed include: simple molecular properties, pericyclic reactions, carbenes and radicals, anion chemistry, solvent effects, and more.

About the Author
Steven Bachrach is the Dr. D.R. Semmes Distinguished Professor of Chemistry at Trinity University in San Antonio, TX.  Dr. Bachrach has published nearly 100 scholarly articles, the majority of which are in the field of computational organic chemistry.  His current research involves computational approaches toward understanding nucleophilic substitution reactions and the role of solvents.  The National Science Foundation and the Welch Foundation currently support this research. In addition, Dr. Bachrach has been a leader in the field of "Internet Chemistry", editing the book The Internet: A Guide for Chemists, initiating the Electronic Computational Chemistry conferences, and serving as editor of the pioneering electronic journal, the Internet Journal of Chemistry.


Contents: Acknowledgements.

Preface.

Chapter 1. Quantum Mechanics for Organic Chemistry .

Chapter 2. Fundamentals of Organic Chemistry.

Chapter 3. Pericyclic Reactions.

Chapter 4. Diradicals and Carbenes.

Chapter 5.Organic Reactions of Anions.

Chapter 6. Solution-Phase Organic Chemistry.

Chapter 7. Organic Reaction Dynamics.




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