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

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dc.contributor.authorSensato, Fabricio Ronil [UNIFESP]
dc.contributor.authorCass, Quezia Bezerra
dc.contributor.authorLopes, Bianca Rebelo
dc.contributor.authorLourenco, Tiago Campos
dc.contributor.authorZukerman-Schpector, Julio
dc.contributor.authorTiekink, Edward R. T.
dc.contributor.authorLongo, Elson
dc.contributor.authorAndres, Juan
dc.contributor.institutionUniversidade Federal de São Paulo (UNIFESP)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniv Malaya
dc.contributor.institutionUniv Estadual Paulista
dc.contributor.institutionUniv Jaume 1
dc.date.accessioned2016-01-24T14:17:09Z
dc.date.available2016-01-24T14:17:09Z
dc.date.issued2011-09-01
dc.description.abstractA 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.en
dc.description.affiliationUniversidade Federal de São Paulo, Inst Ciencias Ambientais Quim & Farmaceut, BR-09972270 Diadema, Brazil
dc.description.affiliationUniv Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP, Brazil
dc.description.affiliationUniv Malaya, Dept Chem, Kuala Lumpur 50603, Malaysia
dc.description.affiliationUniv Estadual Paulista, Inst Quim, BR-14800900 Araraquara, SP, Brazil
dc.description.affiliationUniv Jaume 1, Dept Quim Fis, Castellon de La Plana 12080, Spain
dc.description.affiliationUnifespUniversidade Federal de São Paulo, Inst Ciencias Ambientais Quim & Farmaceut, BR-09972270 Diadema, Brazil
dc.description.sourceWeb of Science
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipPrograma de Cooperacion Internacional
dc.description.sponsorshipMinisterio de Educacion y Cultura del Gobierno Espanol. Spanish -Brazilian
dc.description.sponsorshipIDFAPESP: 2009/01628-8
dc.description.sponsorshipIDMinisterio de Educacion y Cultura del Gobierno Espanol. Spanish -Brazilian: PHB2009-0065-PC
dc.format.extent41-46
dc.identifierhttp://dx.doi.org/10.1016/j.ica.2011.04.022
dc.identifier.citationInorganica Chimica Acta. Lausanne: Elsevier Science Sa, v. 375, n. 1, p. 41-46, 2011.
dc.identifier.doi10.1016/j.ica.2011.04.022
dc.identifier.issn0020-1693
dc.identifier.urihttp://repositorio.unifesp.br/handle/11600/34009
dc.identifier.wosWOS:000293783900005
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofInorganica Chimica Acta
dc.rightsAcesso restrito
dc.rights.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.subjectDioxomolybdenum(VI) complexesen
dc.subjectCrystal-structureen
dc.subjectChiral liganden
dc.subjectSynthesisen
dc.subjectDensity functional theoryen
dc.subjectComputational chemistryen
dc.titleA joint computational and experimental study of a novel dioxomolybdenum(VI) complex bearing chiral N,N-dimethyllactamide liganden
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