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Computational Organic Chemistry by M. Bachrach in pdf

Download This PDF Book: Computational Organic Chemistry 2nd Edition by Steven M. Bachrach 

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.

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.

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.


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

About the book:

Publisher ‏ : ‎ Wiley; 2nd edition (April 7, 2014)

Language ‏ : ‎ English

Pages ‏ : ‎ 632 

File : PDF, 10MB


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