Computational Organic Chemistry

Computational Organic Chemistry

Author(s): Steven M. Bachrach

Published Online: 7 DEC 2006

Print ISBN: 9780471713425

Online ISBN: 9780470148136

DOI: 10.1002/9780470148136

About this Book

"[This book] collects together, largely for the first time, a series of chapters dedicated to all the ways in which molecular modeling/computational chemistry can impact organic chemistry."
-Christopher J. Cramer, author of Essentials ofComputational Chemistry: Theories and Models

Computational Organic Chemistry 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. With a focus on methodologies, this unique resource:

Discusses simple molecular properties, pericyclic reactions, carbenes and radicals, anion chemistry, solvent effects, and more

Features sidebars that offer a personal look at some of the leading practitioners in the field

Conveys the strengths and limitations of each method, so that readers develop a feel for the correct "tool" to use in the context of a specific problem

Further informs readers with a supporting Web site that provides links to materials cited and features a blog that discusses and provides links to new relevant articles at

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.

Table of contents