Chemical Education Today edited by
Book & Media Reviews Laboratory Exercises Using HyperChem® Mary L. Caffery, Paul A. Dobosh, and Diane M. Richardson. Hypercube, Inc.: Gainesville, FL, 1998. iii + 249 pp. Figs. and tables. 19 × 23 cm. ISBN 1-896164-30-7. $24.95.
This text provides a thorough and stimulating set of laboratory exercises in molecular modeling, at an intermediate level, specifically aimed at users of HyperChem software. The HyperChem 5 software package has been reviewed recently in J. Chem. Educ. 1998, 75, 416, where W. F. Coleman and C. R. Arumainayagam describe it as “an outstanding computational chemistry program”. Mary L. Caffery and Paul A. Dobosh are faculty members at Clarke College (IA) and Mount Holyoke College (MA). Diane M. Richardson has been a faculty member and a project member of an NSF Regional Molecular Modeling Workshop for College Teachers in Massachusetts, and U.S. Marketing Manager at Hypercube. She is currently Scientific Training Manager at Molecular Applications Group (Palo Alto, CA). Caffery provides some pertinent reflections on molecular modeling across the curriculum, in a significant Foreword to this book. A few brief quotations give the flavor of the thinking of this experienced faculty member: “Use of molecular modeling tools should be as pervasive in the undergraduate chemistry curriculum as a simple spectrophotometer or pH meter.” “All students should be aware that models are just that—models, not reality.” “Connections should be made between theoretical modeling work and experimental variables from the lab.” “Lessons should enhance critical thinking.” Fifty computational experiments or exercises are grouped into eight chapters occupying the first 200 pages of the text. Broad topical areas include building molecules, molecular properties, molecular orbitals, conformational analysis, thermodynamics, charge distributions, spectroscopy, and molecular dynamics. Chapter 9 provides detailed results for the exercises—roughly a solutions manual. It also provides suggestions for use of the exercises in various curricular contexts in chemistry: general, organic, inorganic, physical, analytical, biochemistry, and instrumental analysis. This indeed offers a vision of molecular modeling across the curriculum.
Edward J. Walsh Allegheny College Meadville, PA 16335
This book begins at the beginning but moves rapidly into intermediate and sometimes advanced material. It is appropriately optimistic about the importance and significance of molecular modeling, but it encourages critical thinking and is certainly not credulous. The book is intended specifically for use with the HyperChem software package, and it explores and celebrates most of the areas of strength of this software. For the most part it utilizes molecular mechanics together with semiempirical methods. However, ab initio methods are occasionally explored as well. Although the book starts at the beginning, a user would be wise to keep the HyperChem manuals close at hand. I sampled the exercises extensively, using a 300 MHz Compaq Deskpro PC with 64 MB memory, running under Windows NT 4.0. HyperChem 5.1 Professional was the particular version of the software used. Most of the exercises should also work satisfactorily on HyperChem 4.5, or even earlier versions. Several useful examples of scripts and macros are provided. These include Hcl scripts, Tcl/tk scripts, and Excel macros for use with Excel spreadsheets. The macros control and interact with HyperChem through DDE (dynamic data exchange). These concrete examples are quite helpful. However, a user who is anything short of expert will certainly want (and need) to refer to the HyperChem manuals. The book should not be expected to replace the manuals, though it illustrates and supplements them very nicely. Finally, a few suggestions are offered here. Exercise 10 explores VSEPR (valence shell electron pair repulsion) theory. One of the molecules included is ClF3. It is interesting that AM1 fails to optimize to a T-shaped geometry. It might be useful to recommend ZINDO/1, which does a better job than AM1 in this case. The book would probably benefit from an index, though the table of contents is a reasonable substitute. It would be helpful to post at least two or three scripts and macros from this book at the Web site where Hypercube provides free software such as Excel macros and HyperChem scripts, http://www.hyper.com/support/software/default.htm. Overall this is a thoroughly admirable book. It will help a diligent user to gain a considerably deeper understanding and appreciation of molecular modeling across the curriculum. Arlen Viste Department of Chemistry Augustana College Sioux Falls, SD 57197
JChemEd.chem.wisc.edu • Vol. 76 No. 8 August 1999 • Journal of Chemical Education
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