Chemical Education Today
book & media reviews A Laboratory Book of Computational Organic Chemistry Warren J. Hehre, Alan J. Shusterman, W. Wayne Huang. Wavefunction: Irvine, CA, 1996. ISBN 0 9643495-5-8. $25.00. This book is the latest in a series of publications from Wavefunction designed to make computational chemistry a more important facet of the undergraduate chemistry curriculum. The book begins with a clear and concise introduction to computational methods for the student and is followed by 15 essays covering different problems that can be addressed using computational chemistry. Each essay serves as the lead-in to a series of “experiments” that are illustrations of such chemical problems. Unlike most lab manuals, this laboratory book is not written in a cookbook fashion. The authors’ stated goal is to “create ‘modeling-literate’ organic chemists”. To this end, they have avoided the temptation to tell the user which boxes to click and which menus to pull down. Instead, an exercise might instruct the user to “build the four bromonium ions listed above and optimize their geometries using semi-empirical AM1 calculations.” To allow the user to carry out these calculations with such seemingly vague instructions, the authors have provided an excellent threepart tutorial in the book’s appendix. When combined with the Tutorial and User’s Guide that accompanies the software, following the instructions in the experiments is not difficult. Although the tutorial in the appendix is written with Wavefunction’s Spartan, MacSpartan, and PCSpartan software in mind, the exercises in the lab book can be easily performed on other software packages. The authors’ noncookbook approach gives a much truer understanding of the what, why, and how of computational chemistry than
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blindly following instructions in making selections from a menu. In this way, it goes far in helping them achieve their goal to produce more modeling-literate chemists. The authors have designed this book, along with its soon-to-be-released companion, A Textbook of Computational Organic Chemistry, to be the basis of a one-semester, upper-division course. With frequent references to concepts unfamiliar to a typical sophomore-level organic student, this book is probably not appropriate for lower-level courses. However, among the 81 experiments are a number that could easily be adapted to a sophomore-level organic class if care is taken to select ones that avoid unfamiliar terminology and concepts. Suitable experiments include “Structure & Reactivity of Cyclic Bromonium Ions”, “Conformations of Alkylcyclohexanes”, and “Stereochemistry of Free Radicals”. Additional experiments could be included as part of the curriculum of a physical chemistry or biochemistry course. The authors have identified experiments that they feel might be used in courses such as introductory organic chemistry with a diamond next to the titles in the Table of Contents. However, some experiments that are not so labeled might also be appropriate. Although the title labels this as an organic book and most of it deals with systems of interest to the organic chemist, this book fills an important niche in chemistry education and should be of interest to all chemical educators. It remains to be seen whether or not faculty will develop and teach the upper-level course that the authors envision, but any chemist interested in introducing a computational chemistry component into a course will find this book invaluable.
Journal of Chemical Education • Vol. 74 No. 6 June 1997
R. David Crouch Dickinson College, Carlisle, PA 17013
