Electronic structures of model molybdenum(VI) complexes having terminal oxygen atoms

Abstract

A theoretical study by the all valence-electron SCMO method has been made of two molybdenum(VI) species containing two and three terminal oxygens respectively. The former is a model for the dimeric molybdenum(VI) oxalato-complex and the latter for the edta and diethylenetriamine complexes. In both cases the highest filled molecular orbitals arise mainly from the p-orbitals on the terminal oxygens. Results obtained from excited-state calculations with extensive configuration interaction are in general but not complete agreement with those from the experimental optical spectra.