Please use this identifier to cite or link to this item: http://repositorio.unifesp.br/handle/11600/34009
Title: A joint computational and experimental study of a novel dioxomolybdenum(VI) complex bearing chiral N,N-dimethyllactamide ligand
Authors: Sensato, Fabricio Ronil [UNIFESP]
Cass, Quezia Bezerra
Lopes, Bianca Rebelo
Lourenco, Tiago Campos
Zukerman-Schpector, Julio
Tiekink, Edward R. T.
Longo, Elson
Andres, Juan
Universidade Federal de São Paulo (UNIFESP)
Universidade Federal de São Carlos (UFSCar)
Univ Malaya
Univ Estadual Paulista
Univ Jaume 1
Keywords: Dioxomolybdenum(VI) complexes
Crystal-structure
Chiral ligand
Synthesis
Density functional theory
Computational chemistry
Issue Date: 1-Sep-2011
Publisher: Elsevier B.V.
Citation: Inorganica Chimica Acta. Lausanne: Elsevier Science Sa, v. 375, n. 1, p. 41-46, 2011.
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 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.
URI: http://repositorio.unifesp.br/handle/11600/34009
ISSN: 0020-1693
Other Identifiers: http://dx.doi.org/10.1016/j.ica.2011.04.022
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