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

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.