Computational Organic Chemistry (2nd Edition) By Steven M. Bachrach

Free download Computational Organic Chemistry (2nd edition) written by Steven M. Bachrach in pdf.

This book is a testament to just how difficult it is to adequately account for the properties and reactivities of real chemical systems using quantum mechanics (QM).

The structure of the book remains largely intact from the first edition, with a few important modifications. Throughout this book. I aim to demonstrate the major impact that computational methods have had upon the current understanding of organic chemistry. I present a survey of organic problems where computational chemistry has played a significant role in developing new theories or where it provided important supporting evidence of experimentally derived insights. I expand the scope to include computational enzymology to point interested readers toward how the principles of QM applied to organic reactions can be extended to biological system too. I also highlight some areas where computational methods have exhibited serious weaknesses.

The book is designed for a broad spectrum of users: practitioners of computational chemistry who are interested in gaining a broad survey or an entrée into a new area of organic chemistry, synthetic and physical organic chemists who might be interested in running some computations of their own and would like to learn of success stories to emulate and pitfalls to avoid, and graduate students interested in just what can be accomplished by computational approaches to real chemical problems.

Contents

• Quantum Mechanics for Organic Chemistry
• Computed Spectral Properties and Structure Identification
• Fundamentals of Organic Chemistry
• Pericyclic Reactions
• Diradicals and Carbenes
• Organic Reactions of Anions
• Solution-Phase Organic Chemistry
• Organic Reaction Dynamics
• Computational Approaches to Understanding Enzymes

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