Computational Organic Chemistry - Hardcover

Über die Autorin bzw. den Autor

Steven M. Bachrach, PhD, is the Dr. D. R. Semmes Distinguished Professor of Chemistry at Trinity University in San Antonio, Texas.?Dr. Bachrach has published 100 articles. With the support of the National Science Foundation and the Welch Foundation, he is currently researching computational approaches used to understand nucleophilic substitution reactions and the role of solvents. Dr. Bachrach has been a leader in "Internet Chemistry"; he edited the book The Internet: A Guide for Chemists and served as editor of the Internet Journal of Chemistry.

Von der hinteren Coverseite

"[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 www.trinity.edu/sbachrac/coc/

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.