RECENT DEVELOPMENTS IN THE APPLICATION OF THEORY TO STRUCTURAL PROBLEMS IN COORDINATION CHEMISTRY

The development of molecular orbital techniques and their applications to structural problems in co-ordination chemistry will be reviewed. I nitially semi-empirical molecular orbital methods were used to supplem ent symmetry based arguments in structural chemistry. This led to sign ificant generalisations concerning the stereochemistries of co-ordinat ion compounds and cluster compounds. Recently more sophisticated Densi ty Functional Theory calculations have become available which enable t heoretical chemists to accurately predict the structures of co-ordinat ion and organometallic compounds. This review provides a brief backgro und to Density Functional Theory calculations and illustrates their ap plication to a number of topical problems.