Computational Organic Chemistry

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9781118291924: Computational Organic Chemistry

The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry

The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems.

Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers:

  • Fundamentals of organic chemistry
  • Pericyclic reactions
  • Diradicals and carbenes
  • Organic reactions of anions
  • Solution-phase organic chemistry
  • Organic reaction dynamics

The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition.

Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

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From the Back Cover:

"[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.

About the Author:

STEVEN M. BACHRACH is the Dr. D. R. Semmes Distinguished Professor of Chemistry at Trinity University. Dr. Bachrach has published some 125 articles. With the support of the National Science Foundation and the Welch Foundation, he researches computational approaches to build our understanding of nucleophilic substitution reactions and the role of solvents.

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Steven M. Bachrach
Verlag: Wiley John & Sons Mai 2014 (2014)
ISBN 10: 1118291921 ISBN 13: 9781118291924
Neu Anzahl: 1
(Einbeck, Deutschland)

Buchbeschreibung Wiley John & Sons Mai 2014, 2014. Buch. Buchzustand: Neu. Neuware - The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry 607 pp. Englisch. Artikel-Nr. 9781118291924

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