Computational 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.
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.
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.
..."collects together, largely for the first time, a series of chapters dedicated to all the the ways in which molecular modeling/computational chemistry can impact organic chemistry." --Chris Cramer, author of Essentials of Computational Chemistry: Theories and Models
- includes case studies, practical examples, and sidebars from leaders in the field, highlighting the strengths and limitations of each method
helps the reader to develop a feel for the correct "tool" to use in the context of a typical problem in structure, activity, or reactivity
provides a brief introduction to how computational approaches provide insight into understanding chemistry, as well as the resulting new models and new methods of research
The book provides an excellent and authoritative panorama of the various approaches to modelling important organic intermediates and their reactivity. (Organic Process Research and Development Journal, 2008)
"The strength of the book lies in the very detailed discussion of the case examples, the comparison of different methods " (Angewandte Chemie, 2008-47/13)
"Both seasoned researchers and interested students will find this book useful." (CHOICE, January 2008)