Computer modelling of ligand exchange pathways and transition states

Abstract

In this thesis the use of LFMM and the application of it to problems not typical tractable within a classical framework are detailed. The parameterisation of LFMM through the AOM is shown for a number of different metal ligand complexes. The developed parameters are then used to investigate numerous problems, structures and energies of first row divalent metal complexes, energies of the water exchange pathways using model structures, investigation of the true transition states of water exchange and the selectivity for different pathways, structures and behaviour of cobalt (III) cage complexes and finally ligand exchange on mixed donor chromium (III) complexes