[Steven M. Bachrach]Computational Organic Chemistry(pdf){Zzzzz}

Building upon and updating the successful first edition, the second edition of Computational Organic Chemistry introduces computational modeling methods used as standard tools by organic chemists for searching, rationalizing, and predicting structure and reactivity of organic molecules. New coverage includes: significant problems with standard DFT (density functional theory) methods; ways to address these problems; computational organic spectroscopy; computational tools for understanding enzyme mechanisms; and new interviews. The text is particularly valuable to organic, physical organic, synthetic organic, and computational chemists using computational tools.

Product Description

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
The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrachs 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. Theres 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 books ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

Publisher: Wiley-Blackwell; 2nd Edition edition (9 May 2014)
Language: English
ISBN-10: 1118291921
ISBN-13: 978-1118291924

Most Helpful Customer Review

Excellent reference for the wannabe computational (organic) chemist 10 June 2014
By Pichierri Fabio -
The second edition of Bachrach's book (for comments about the 1-st edition see my older review) is a nice addition to the collection of computational quantum chemistry books which comes with extended and updated chapters along with two brand-new chapters.
The new chapters are one about "Computed Spectral Properties and Structure Identification" and another about "Computational Approaches to Understanding Enzymes". The former is especially important for the identification of natural organic compounds which are extracted from plants or living organisms and do require an identification of their molecular structure using spectroscopic/crystallographic methods - computed spectroscopic properties represent a powerful tool for the identification process because upon comparing them against the experimental data it is possible to assign the correct 3D structure to the novel compound.
The latter chapter is useful for those intending to study biological systems with the aid of QM/MM methods. With these methods one can treat the important residues in the active site and the substrate at the QM level while the remaining atoms of the enzyme can be treated at the MM level. On his website, the author maintains a blog with novel information and a lively discussion about the topics treated inside the book. Both students and professionals will benefit from reading this book.