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

Author(s)

Sensato, Fabricio Ronil ^[1] ; Cass, Quezia Bezerra ^[2] ; Lopes, Bianca Rebelo ^[2] ; Lourenco, Tiago Campos ^[2] ; Zukerman-Schpector, Julio ^[2] ; Tiekink, Edward R. T. ^[3] ; Longo, Elson ^[4] ; Andres, Juan ^[5]

Affiliation

^[1] Univ Fed Sao Paulo, Inst Ciencias Ambientais Quim & Farmaceut, BR-09972270 Diadema - Brazil

^[2] Univ Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP - Brazil

^[3] Univ Malaya, Dept Chem, Kuala Lumpur 50603 - Malaysia

^[4] Univ Estadual Paulista, Inst Quim, BR-14800900 Araraquara, SP - Brazil

^[5] Univ Jaume 1, Dept Quim Fis, Castellon de La Plana 12080 - Spain

• Document type: Journal article
• Source: Inorganica Chimica Acta; v. 375, n. 1, p. 41-46, SEP 1 2011.
• Web of Science Citations: 6

Abstract

A new cis-dioxomolybdenum complex MoO(2)(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 C(10)H(20)MoO(6)N(2)) 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. (C) 2011 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 09/01628-8 - Computational chemistry study of sulfide oxidation mediated by peroxo complexes of MO and w
• Grantee: Fabrício Ronil Sensato
• Support Opportunities: Regular Research Grants