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"[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:
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Discusses simple molecular properties, pericyclic reactions, carbenes and radicals, anion chemistry, solvent effects, and more
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Features sidebars that offer a personal look at some of the leading practitioners in the field
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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
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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. less
