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Acta Cryst. (1996). B52, 1058

Molecular modeling of inorganic compounds

Edited by P. Comba and T. W. Hambley

Pp. x + 197. Weinheim: VCH Verlagsgesellschaft mbH, 1995
Price DM 197.00. ISBN 3-527-29076-1

Traditionally, molecular mechanics methods have been associated with the calculation of the structures of organic molecules. Application of these methods to inorganic compounds has been hampered by several obstacles, including problems with parameterization and the varied coordination geometries of metal ions. However, in recent years, several reviews have pointed to new and exciting developments in overcoming these obstacles and this book provides the reader with a broad overview of the current state of molecular modeling for inorganic systems. Both authors are experienced workers in the field of molecular mechanics as applied to metal complexes and this monograph focuses on that method, leaving out other areas of computational chemistry such as quantum chemistry. A concise but informative introduction is followed by three major parts. Part I, devoted to the theory of molecular modeling, reviews in detail such fundamentals as potential energy functions and force-field parameters. The authors characterize the force fields used in coordination complexes and compare them with those applied to organic compounds. Limits in applications are carefully discussed and there are frequent calls for caution in the interpretation of results. I consider this one of the main strengths of the book; it is all too easy to forget these limitations when working on computers equipped with powerful molecular graphics routines, where the beauty of the image may all too often be mistaken for reality. Part II, describing applications, constitutes the central core of the monograph and it is here that the real status of the field is revealed. Numerous examples, many taken from the authors' own work, illustrate the successes of molecular mechanics applied to the structure, stereoselectivity, spectroscopy and mechanistic aspects of coordination, organometallic and bioinorganic compounds. The best accuracy has so far been achieved for a variety of amine complexes of the first-row transition metal ions. Reasonable models have also been developed for alkali and alkaline earth metal complexes with crown ethers, cryptands, spherands and some ionophores and cyclic antibiotics, and p-block elements are modeled relatively readily. However, the complexity and size of metalloproteins and nucleic acid-metal assemblies, as well as the lack of clearly defined atomic connectivities and bond types in most organometallic compounds, still seem too prohibitive for these systems to be handled with any confidence. Part III is a short section on the practice of molecular mechanics involving metal complexes. Some practical aspects of force-field development and general procedures for carrying out the calculations are presented. The authors carefully evaluate the design of appropriate force-field terms, indicating the need for experimental data of good quality. I believe that many beginners, however, would benefit from a more detailed treatment of the interpretation of results than that presented in the final chapter. This book should be read by everyone with an interest in the molecular modeling of inorganic systems. It is full of excellent practical hints that can enrich the computational skills and awareness of both the novice and the more experienced user. It also has its share of typographical errors and the quality of some drawings, especially those illustrating the structures under discussion, could be improved. However, these defects aside, I believe that the authors have achieved the important goal of presenting the state of the art in this rapidly developing field.

Michal Sabat

Department of Chemistry
University of Virginia
VA 22901

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