Computational Organic Chemistry

"[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. "[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 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 * 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 (http://www.trinity.edu/sbachrac/coc/) 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. 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. 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. 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.--jacket. Quantum Mechanics For Organic Chemistry -- Fundamentals Of Organic Chemistry -- Pericyclic Reactions -- Diradicals And Carbenes -- Organic Reactions Of Anions -- Solution-phase Organic Chemistry -- Organic Reaction Dynamics. Steven M. Bachrach. Includes Bibliographical References And Index. & Quot;[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.