Title of article
A joint computational and experimental study of a novel dioxomolybdenum(VI) complex bearing chiral N,N-dimethyllactamide ligand
Author/Authors
Sensato، نويسنده , , Fabricio Ronil and Cass، نويسنده , , Quezia Bezerra and Lopes، نويسنده , , Bianca Rebelo and Lourenço، نويسنده , , Tiago Campos and Zukerman-Schpector، نويسنده , , Julio and Tiekink، نويسنده , , Edward R.T. and Longo، نويسنده , , Elson and Andrés، نويسنده , , Juan، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2011
Pages
6
From page
41
To page
46
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 P212121 with Z = 4, a = 6.9357(2) Ǻ, b = 11.8761(4) Ǻ, c = 17.7251(5), V = 1460.00(8) Ǻ3 and renders a slightly distorted octahedral structure with two long Mo–O bonds (2.253(3) Ǻ and 2.257(3) Ǻ) trans to each of the MoO groups and with two short Mo–O bonds of 1.942(3)4 Ǻ cis to them. The MoO bond length are 1.715(3) and 1.704(3) Ǻ). Each lactamide ligand is bidentate; they are coordinated in their deprotonated form with the carbonyl oxygen occupying a position trans to the MoO moiety while the deprotonated hydroxyl oxygen is located cis to them. Structural characterization is complemented by DFT/B3LYP calculations.
Keywords
Dioxomolybdenum(VI) complexes , Crystal-structure , Synthesis , Density functional theory , Computational chemistry , chiral ligand
Journal title
INORGANICA CHIMICA ACTA
Serial Year
2011
Journal title
INORGANICA CHIMICA ACTA
Record number
1329958
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