Eight-coordinate stereochemistries of U(IV) catecholate and aquo complexes

Abstract

An extended MM3 model has been used to identify all low energy configurations for U(IV) complexes with catecholate and aquo ligands. Both stochastic and systematic conformational analyses of [U(cat) n (OH 2) 8–2 n ] 4–2 n complexes, n=1–4, establish that 20 of the 67 possible stereochemistries are minima on the MM3 potential surface. The stable stereochemistries are reported for each stoichiometry and, where possible, the results are compared with experimental data and with the predictions from prior repulsion energy calculations.