Molecular modelling for systems containing transition metal centres

Abstract

This chapter provides a brief overview of the development and application of molecular mechanics (MM) to transition metal complexes with a particular focus on our ligand field molecular mechanics (LFMM) method. The LFMMapplications cover simple coordination complexes of Cu(II) to the treatment of the complete Jahn-Teller effect in six-coordinate d9 Cu(II) complexes including elongated and compressed structures and the intervening barrier height; the parameterisation of Co(III) species to enable both high- and low-spin complexes to be treated with a single parameter set; the unusual and highly distorted Type 1 centre in blue copper enzymes; and dinuclear species containing the [Cu2O2]2+ moiety found in Type 3 copper enzymes and the important Cu-O τ-bonding effects. Providing one is prepared to develop the necessary parameters, the LFMM is capable of delivering DFT-quality results but up to four orders of magnitude faster. © Springer Science+Business Media B.V. 2010.