Computational Organic Chemistry (PDF)

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.

Readers interested in exploring individual topics in greater
depth should turn to the book's 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.