A crystallographic and DFT study on a NHC complex of niobium oxide trifluoride
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The complex [NbOF<sub>3</sub>(Ipr)]<sub>2</sub>, <b>1</b>, was afforded in crystalline form by reaction of NbF<sub>5</sub> with the bulky NHC ligand 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene (IPr) in toluene by slow contact with moisture air. The molecular structure of <b>1</b> was ascertained by X-ray diffraction, providing the first example of a dinuclear NbOF<sub>3</sub> derivative and also a rare case of niobium compound with a monodentate NHC. A DFT investigation has shown that the Nb–C bond consists of a weak NHC to Nb <i>σ</i> donation, reinforced by an electrostatic contribution presumably favored by the presence of the ancillary fluoride ligands. The computed enthalpy for the dissociation of one Ipr from <b>1</b> is <i>ca.</i> 36 kcal mol<sup>−1</sup>. The presence of bulky 2,6-diisopropylphenyl substituents on the carbene ligand has negligible influence on the Nb–C bond, as highlighted by DFT analyses on simplified models.
提供机构：
Taylor & Francis
创建时间：
2016-07-27
