Molecular Modeling of Inorganic Compounds, Second Edition

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. Content: Chapter 1 Introduction (pages 3–7): Chapter 2 Molecular Modeling Methods in Brief (pages 9–16): Chapter 3 Parameterization, Approximations and Limitations of Molecular Mechanics (pages 17–57): Chapter 4 Computation (pages 59–67): Chapter 5 The Multiple Minima Problem (pages 69–73): Chapter 6 Conclusions (pages 75–76): Chapter 7 Structural Aspects (pages 79–87): Chapter 8 Stereoselectivities (pages 89–102): Chapter 9 Metal Ion Selectivity (pages 103–118): Chapter 10 Spectroscopy (pages 119–139): Chapter 11 Electron Transfer (pages 141–148): Chapter 12 Electronic Effects (pages 149–159): Chapter 13 Bioinorganic Chemistry (pages 161–170): Chapter 14 Organometallics (pages 171–182): Chapter 15 Compounds with s?, p? and f?Block Elements (pages 183–189): Chapter 16 The Model, the Rules and the Pitfalls (pages 193–201): Chapter 17 Tutorial (pages 203–295):