Computational/Theoretical Inorganic Chemistry:
Structure, Reactivity and Spectroscopy of Multiply Charged Metal-Ligand Complexes
Current research in the Cox group is focused on understanding the underlying chemical and physical reasons for the structure, stability, reactivity and spectroscopy of gas phase multiply charged metal ligand complexes. Working closely with the experimental group of Prof. Tony Stace (Nottingham University) a more complete understanding of the factors that influence the behaviour of these ions is possible. The study of metal cations in the gas phase has yielded a wealth of information on the fundamental interactions that contribute to the stabilities of those same ions when in solution or when part of a condensed phase complex.
Computational investigation of the ground and excited states of multiply charged metal-ligand complexes is performed using a variety of techniques, including density functional theory (DFT and TDDFT) and ab initio methods.