The electronic structure of CrO 3+ and MoO 3+ complexes

Abstract

The results of ab initio molecular orbital calculations for [CrOf s] 2− and polarised single crystal electronic spectra of [MoOCl 3(Op(NMe 2) 3) 2] and Ph 4As[MoOCl 4(H 2O)] are presented. These data are consistent with the electronic transitions of the MO 3+ moieties, O 2p π → M d xy and M d xy → Md d xy,d yz being the lowest energy transitions in the spectra of their respective complexes, both these transitions being of low intensity.