【书籍名称】：
Computational Organic Chemistry
【作 者】：
Author(s): Steven M. Bachrach
【出 版 社】：Publisher: Wiley-Interscience
【版次时间】：Publication Date: 2007-07-16
Number Of Pages: 496
"[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.
TABLE OF CONTENTS
Frontmatter (p i-xviii)
Steven M. Bachrach
Chapter 1:
Quantum Mechanics for Organic Chemistry (p 1-41)
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Chapter 2:
Fundamentals of Organic Chemistry (p 43-116)
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Chapter 3:
Pericyclic Reactions (p 117-205)
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Chapter 4:
Diradicals and Carbenes (p 207-278)
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Chapter 5:
Organic Reactions of Anions (p 279-347)
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Chapter 6:
Solution-Phase Organic Chemistry (p 349-411)
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Chapter 7:
Organic Reaction Dynamics (p 413-462)
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Index (p 463-478)
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