Molecular Modeling of Inorganic Compounds

by Comba, Peter; Hambley, Trevor W.; Martin, Bodo

• ISBN13: 9783527317998
• ISBN10: 3527317996
• Edition: 3rd
• Format: Hardcover
• Copyright: 2009-09-28
• Publisher: Wiley-VCH

Summary

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

Author Biography

Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his Ph.D. from the University of Neuchatel, France, in 1981. He became lecturer in Basel in 1992 and was shortly afterwards called to Heidelberg. He received the Humboldt and South Africa Research Awards in 2000 and spent visiting professorships in Leiden, the Netherlands, ANU and Pretoria. His research is divided between theory and practice of transition metal coordination chemistry - molecular modeling, thermodynamics, kinetics and mechanisms on the one hand, and synthesis, metal-based template reactions, catalysis and magnetochemistry on the other.

Trevor Hambley is Associate Professor at Sydney University, Australia. He received his Ph.D. in 1982 frm the University of Adelaide, followed by a postdoctoral stay at Australia National University. He received the Edgeworth David Medal in 1989 and the SUPRA Supervisor of the Year and Excellence in Teaching Award in 1997 and 1998, respectively. His research interests are focused on Pt anti-cancer drugs, dihydrorotase and matrix metalloproteinase Inhibitors, crystal structure analysis and drug design, molecular mechanics and metal complexes as well as crystallography.

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, while researching in the group of Tim Clark.

Table of Contents

Theory Introduction Molecular Modeling Methods in Brief Parameterization, Approximations and Limitations of Molecular Mechanics Computation

The Multiple Minima Problem Conclusions

Applications Structural Aspects Stereoselectivities

Metal Ion Selectivity Spectroscopy Electron Transfer Electronic Effects Bioinorganic Chemistry Organometallics Compounds with s,p and f Elements

Practice of Molecular Mechanics and DFT The Model, the Rules and the Pitfalls Tutorial References Appendices + CD with full software version and tutorial supplements

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