A joint computational and experimental study of a novel dioxomolybdenum(VI) complex bearing chiral N,N-dimethyllactamide ligand

Abstract

A new cis-dioxomolybdenum complex MoO2(DMLA)2 (DMLA = N,N-dimethyllactamide) has been synthesized and characterized by X-ray crystallography, H NMR and IR spectroscopies and electronic structure calculations at DFT/B3LYP level. This compound (chemical formula C10H20MoO6N2) crystallizes in the orthorhombic space group P212121 with Z = 4, a = 6.9357(2) Ǻ, b = 11.8761(4) Ǻ, c = 17.7251(5), V = 1460.00(8) Ǻ3 and renders a slightly distorted octahedral structure with two long Mo–O bonds (2.253(3) Ǻ and 2.257(3) Ǻ) trans to each of the Modouble bond; length as m-dashO groups and with two short Mo–O bonds of 1.942(3)4 Ǻ cis to them. The Modouble bond; length as m-dashO bond length are 1.715(3) and 1.704(3) Ǻ). Each lactamide ligand is bidentate; they are coordinated in their deprotonated form with the carbonyl oxygen occupying a position trans to the Modouble bond; length as m-dashO moiety while the deprotonated hydroxyl oxygen is located cis to them. Structural characterization is complemented by DFT/B3LYP calculations.