In many branches of chemistry, molecular modeling is a well-established and powerful tool for the investigation of complex structures. This book shows how the method has been and can be successfully applied to inorganic and coordination compounds. In the first part a general introduction to molecular modeling is given which will be of use for chemists in all areas. The second part contains a discussion of many carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to deal with some of the difficulties encountered. In the third part, the reader is shown how to apply molecular modeling to a new system and how to interpret the results. Using freely available software the reader can work through 20 tutorial lessons, based on examples from the literature and discussed elsewhere in the book. The authors take special care to highlight the possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to anyone working in or entering the field.
About the Author
Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his Ph.D. in 1981 from the University of Neuchatel, Switzerland. After postdoctoral positions at the Australian National University and the University of Lausanne and the habilitation at the University of Basel, he moved in 1992 to Heidelberg. He received the Humboldt South Africa Research Award in 2000 and had visiting professorships at the Universities of Leiden, ANU, Pretoria, Brisbane and Osaka. His research includes theory and experiments in transition metal coordination and bioinorganic chemistry - molecular modeling, spectroscopy, magnetochemistry, thermodynamics, kinetics and mechanisms, synthesis and catalysis.
Trevor Hambley is Full Professor at The University of Sydney, Australia. He received his Ph.D. in 1982 from the University of Adelaide, followed by a postdoctoral stay the Australian National University. He received the Edgeworth David Medal in 1989 and awards for Research Supervision and Teaching in 1997, 1998, and 2008. His research interests are focused on hypoxia and tumour selective agents, Pt anti-cancer drugs, matrix metalloproteinase targeting agents, and drug design and development.
Bodo Martin is a computational chemist with Peter Comba at the University of Heidelberg. He obtained his Ph.D. in organic chemistry in 2004 from the University of Erlangen, Germany in the group of Tim Clark. His research includes the application of quantum chemical methods, semi-empirical method development (polarizabilities, dispersion), molecular mechanics development and computer science.
New to Edition
This third edition expands coverage of DFT as begun in the second edition.
It offers unique comparisons of molecular mechanics calculations and DFT techniques that cannot be found elsewhere in modeling literature.
The CD has been updated from the 2000 version of HyperChem modeling software to the stand-alone software developed by the Comba laboratory
The tutorial with its interactive exercises has been completely revised and now uses the new, state-of-the-art software developed by the Comba laboratory
