Electronic Structure and Nature of the Chemical Bonds of a Transition Metal with a Non-Innocent Ligand in Coordination Complex Na3[Mo(NO)(NH2O){N(CH2PO3)3H}] · 8H2O

Abstract

A heteroleptic complex of molybdenum with nitrilotris(methylenephosphonic acid), hydroxylamine, and nitrogen(II) oxide is investigated via single-crystal X-ray diffraction (SXRD) and X-ray photoelectron spectroscopy (XPS). It is established that the actual charge on the Mo atom is around +1e, despite the formal oxidation state of molybdenum being +3. The electron density is mostly localized in the Mo–NO bond, and the distribution of the electron density is indicative of the formation of a π-bond.