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Computational Organic Chemistry, by Steven M. Bachrach
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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:
*
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.
- Sales Rank: #3080891 in Books
- Published on: 2007-07-16
- Original language: English
- Number of items: 1
- Dimensions: 9.52" h x 1.12" w x 6.40" l, 1.82 pounds
- Binding: Hardcover
- 496 pages
Review
?This book 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.? (Reviews, May 2009)
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)
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 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.
About the Author
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.
Most helpful customer reviews
0 of 0 people found the following review helpful.
Organic chemistry by computer
By Pichierri Fabio
Organic chemists busy themselves with the synthesis and physical characterization of carbon-based molecules. So far, several hundred thousand molecules have been synthesized in the laboratories around the world; most of them are chemical creations that cannot be found in Nature. The synthesis of an organic molecule may require several dozen, difficult steps each concerned with a small change in the molecular structure until the final product is obtained. Elucidating the mechanisms of these reactions, however, has greatly benefited from the combined use of computers and specialized software developed by computational chemists. Hence, Computational Organic Chemistry (the title of Bachrach's book) is now an important playground for both computational and organic chemists.
This book contains seven chapters; Chapter 1 is an introductory chapter discussing about a variety of quantum chemistry methods (e.g. Hartree-Fock, DFT, etc.) that can be applied to the study of organic molecules and their associated reactions. Chapter 2 is concerned with general issues encountered in organic chemistry such as bond-dissociation energies and aromaticity. The subsequent chapters deal with specific reactions (pericyclic reactions, reactions involving anions and carbenes) and with important aspects related to environmental (solution phase) and dynamics effects. Each chapter (2~7) ends with an interview to a prominent computational chemist and a very reach list of references. In each chapter there are discussions on specific organic reactions and how they have been investigated computationally by various authors. Although to become a skillful computational (organic) chemist you will need many years of practice in front of your own desktop PC, this book will reduce the activation energy barrier and teach you many clever approaches useful in the study of complex organic molecules and their associated reactions.
1 of 2 people found the following review helpful.
for organic chemists, not mathematicians
By Dr. Tim
as an organic chemist, i would rate this book among the best to have come out in the past 20 years. first let me say what it is not. it is NOT a rigorous and comprehensive elaboration of the mathematical underpinnings of computational chemistry, NOR does it deal with the implementation and approximation (solution) of the mathematically derived equations thru computer programming. if that is what you seek, this title is not for you.
the emphasis of this book is clearly on organic chemistry, but it does contain a sufficiently thorough introduction to the underlying theory and mathematics in a way that is useful to a chemist who may not have an advanced command of mathematics, but wants to use the available computational software packages to answer practical questions about organic chemistry with some degree of confidence that they have chosen a computational method that is appropriate to the task at hand. it also describes some of the current problems with which computational chemists are wrestling. the writing is clear, lucid, and the book is extremely well organized, with a healthy dose of current references provided. it should remain relevant for a good while in a field that is rapidly progressing. bravo.
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