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

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

Autor Sensato, Fabricio Ronil Autor UNIFESP Google Scholar
Cass, Quezia Bezerra Google Scholar
Lopes, Bianca Rebelo Google Scholar
Lourenco, Tiago Campos Google Scholar
Zukerman-Schpector, Julio Google Scholar
Tiekink, Edward R. T. Google Scholar
Longo, Elson Google Scholar
Andres, Juan Google Scholar
Instituição Universidade Federal de São Paulo (UNIFESP)
Universidade Federal de São Carlos (UFSCar)
Univ Malaya
Univ Estadual Paulista
Univ Jaume 1
Resumo 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.
Assunto Dioxomolybdenum(VI) complexes
Crystal-structure
Chiral ligand
Synthesis
Density functional theory
Computational chemistry
Idioma Inglês
Financiador Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
Programa de Cooperacion Internacional
Ministerio de Educacion y Cultura del Gobierno Espanol. Spanish -Brazilian
Número do financiamento FAPESP: 2009/01628-8
Ministerio de Educacion y Cultura del Gobierno Espanol. Spanish -Brazilian: PHB2009-0065-PC
Data 2011-09-01
Publicado em Inorganica Chimica Acta. Lausanne: Elsevier Science Sa, v. 375, n. 1, p. 41-46, 2011.
ISSN 0020-1693 (Sherpa/Romeo, fator de impacto)
Editor Elsevier B.V.
Extensão 41-46
Fonte http://dx.doi.org/10.1016/j.ica.2011.04.022
Direito de acesso Acesso restrito
Tipo Artigo
Web of Science WOS:000293783900005
URI http://repositorio.unifesp.br/handle/11600/34009

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