CHARGE-DENSITIES IN SIMPLE MOLECULES AND METAL-COMPLEXES

The present status of the use, interpretation, and accuracy of both theoretical and experimental charge distributions are reviewed. Their use to predict structural and reactivity patterns are illustrated with theoretical results on ( eta **6-C//6H//6) Cr(CO)//3. The discussion of interpretation focuses on the choice of reference, the lack of accumulation of charge in certain covalent bonds, and the nature of dative bonds. Results for F//2, Mn//2(CO)//1//0, Cr(CO)//6, and Cr(O//2CR)//4 are used as illustrations. Problems in the accuracy of these distributions, especially problems associated with heavy atoms and lone pairs are also examined.

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