Skip to main content

Molecular Modeling of Inorganic Compounds

Molecular Modeling of Inorganic Compounds

Peter Comba, Trevor W. Hambley

ISBN: 978-3-527-61529-2

Dec 2007

207 pages

Select type: O-Book


In many branches of chemistry, Molecular Modeling is a well-established and powerful tool when complex structures are investigated. This book shows how the method 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 and the approaches being taken to dealing with some of the difficulties encountered in modeling metal complexes. In the third part, the reader is instructed how to apply Molecular Modeling to a new system. The authors take special care to highlight the possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable for everyone working in or entering the field.
From the Contents:
Part One: Theory -
Parametrization, Approximations and Limitations -
Computation -
The Multiple Minima Problem
- Part Two: Applications -
Structural Aspects -
Stereoselectivities -
Metal Ion Selectivities -
Spectroscopy -
Electron Transfer -
Electronic Effects -
Bioinorganic Chemistry -
Organometallics -
Compounds with s, p, and f Elements -
Part Three: Practice -
Developing a Force Field -
Carrying Out Molecular Mechanics -
Interpreting and Using the Results -