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Molecular Modeling of Inorganic Compounds

By: P Comba

John Wiley & Sons

Hardback | Dec 2001 | Edition: 2 | #129215 | ISBN: 3527299157
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NHBS Price: £100.00 $131/€113 approx

About this book

In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to dealing with some of the difficulties involved. While the general outline is similar to that of the first edition, many of the examples chosen for discussion reflect the changes of the past five years. In the third part, the reader learns how to apply Molecular Modeling to a new system and how to interpret the results. The accompanying software features 20 tutorial lessons based on examples from the literature and the book itself. The authors take special care to highlight possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to everyone working in or entering the field.

For those who want to develop and use force fields, the book provides a good grounding. (Chemistry in Britain) " is an excellent book, which gives a clear introduction to molecular mechanics in general and applications to coordination compounds in particular." (Recueil des Traveaux Chimiques des Pays-Bas) "...explains the applications of molecular modeling to inorganic and coordination compounds." (SciTech Book News, Vol. 26, No. 2, June 2002) "...a book for several audiences...discusses the recent developments that permit the modeling of larger inorganic compounds." (The Chemist, Summer 2003)


Preface; Preface to the Second Edition; 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-Block Elements; PRACTICE OF MOLECULAR MECHANICS; The Model, the Rules and the Pitfalls; Tutorial; Appendix 1: Glossary; Appendix 2: Fundamental Constants, Units and Conversion Factors; Appendix 3: Software and Force Fields; Appendix 4: Books on Molecular Modeling and Reviews on Inorganic Molecular Modeling; References; Index

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