Stabilization of two conformers via intra- or inter-molecular hydrogen bonds in a dinuclear vanadium(v) complex with a pendant Schiff base: theoretical insight

通过分子内或分子间氢键稳定双核钒(v)配合物中两个构象异构体,并带有侧链席夫碱:理论见解

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作者:Snehasish Thakur, Michael G B Drew, Antonio Franconetti, Antonio Frontera, Shouvik Chattopadhyay

Abstract

A dinuclear vanadium(v) complex, (μ-O)2[V(O)(L)]2, [where HL = 2-methoxy-6-((2-(2-hydroxyethylamino)ethylimino)methyl)phenol] has been synthesized and characterized by spectral and elemental analysis. A single crystal X-ray diffraction study confirms it structure. Two different conformations, stabilized via either intra- or inter-dinuclear hydrogen bonding interactions, co-exist in the solid-state structure. The energies of these intra- or inter-dinuclear hydrogen bonding interactions have been estimated by Density functional theory (DFT) calculations. A 'Non-covalent interaction' (NCI) plot has also been used to characterize these interactions.

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