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

作者：Sensato Fabricio Ronil^*; Cass Quezia Bezerra; Lopes Bianca Rebelo; Lourenco Tiago Campos; Zukerman Schpector Julio; Tiekink Edward R T; Longo Elson; Andres Juan

来源：Inorganica Chimica Acta, 2011, 375(1): 41-46.

DOI：10.1016/j.ica.2011.04.022

• Dioxomolybdenum(VI) complexes
• Crystal-structure
• Chiral ligand
• Synthesis
• Density functional theory
• Computational chemistry

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 P2(1)2(1)2(1) with Z = 4, a = 6.9357(2) angstrom, b = 11.8761(4) angstrom, c = 17.7251(5), V = 1460.00(8) angstrom(3) and renders a slightly distorted octahedral structure with two long Mo-O bonds (2.253(3) angstrom and 2.257(3) angstrom) trans to each of the Mo=O groups and with two short Mo-O bonds of 1.942(3)4 angstrom cis to them. The Mo=O bond length are 1.715(3) and 1.704(3) angstrom). Each lactamide ligand is bidentate; they are coordinated in their deprotonated form with the carbonyl oxygen occupying a position trans to the Mo=O moiety while the deprotonated hydroxyl oxygen is located cis to them. Structural characterization is complemented by DFT/B3LYP calculations.

• 出版日期2011-9-1