This blog serves as the companion to my book Computational Organic Chemistry published by John Wiley.

The book provides a survey of examples where computational chemistry served to explicate problems in organic chemistry. The Table of Contents is:

Any book that hopes to capture the status of a dynamic field like computational chemistry is destined to become out-of-date. Even between the time the manuscript was completed and when the book was printed and distributed, research continued on, and the book is by definition incomplete. This blog serves as a mechanism to update the book, providing brief posts commenting on recent articles that touch on or expand upon the subjects discussed in the printed book.

The book’s auxiliary web site and this blog extend the printed version into Web 2.0 space. On the auxiliary site, I have included all of the citations with links (using the DOI) to the cited articles, where electronic versions of those articles exist. Please keep in mind that most of these articles are not open-access and it is up to the reader to secure proper access rights to these articles. Also, all figures of 3-D molecules are reproduced in color along with their 3-D coordinates (as xyz files). These coordinates can be downloaded into your favorite molecular visualization tool for maniupluation and re-use.

I have included the InChI (unofficial InChI FAQ) for all of the molecules discussed in the blog. A special feature of the blog is the ability to view 3-D molecules directly within the blog page itself. All figures of 3-D molecules that have a border are actually links to the 3-D coordinates that will automatically load up into a Jmol applet, allowing you to manipulate the structure on-screen, in real time, within the blog window. Simply click on the figure to get this to work! (My thanks to Dan at the OpenScience Project for instructions on embedding Jmol into WordPress.)

In addition, the blog provides an avenue for feedback from the readers. I welcome readers to comment on the book and the blog posts. I am particularly interested in correcting any errors that may be present in the book (or the blog).

Note added 5/21/2009 regarding the relocation of the site: I decided to move the location of the blog and auxiliary web site off of the Trinity University campus. This actually gives me more flexibility in designing and maintaing the site. It also allows for a greater continuity of purpose into the future. Some have wondered about the decision to move to a “.com” site. I have no plans to commercialize the site, but since the site is both promoting the book (a commercial product) and a framework to keep the book updated, I thought it would be consistent to have the site within the “.com” domain space. The other issue that may now be more of a concern is the status of comments in the blog. I consider the comments to be under the same license as the blog, which is the Creative Commons Attribution-No Derivative Works 3.0 Unported License.

Steven Bachrach
Trinity University