Analysis of energies of halogen and hydrogen bonding interactions in the solid state structures of vanadyl Schiff base complexes.

Two mononuclear and two dinuclear vanadium(v) complexes, [VO 2 L 1 ] (1), [VO 2 L 2 ] (2), (μ-O) 2 [V(O)(L 3 )] 2 (3) and (μ-O) 2 [V(O)(L 4 )] 2 ·2H 2 O (4), where HL 1 = 4-bromo-6-[(2-phenylaminoethylimino)methyl]phenol, HL 2 = 2-((2-(diethylamino)ethylimino)methyl)-4-chlorophenol, HL 3 = 2-((2-(ethylamino)ethylimino)methyl)-4-chlorophenol and HL 4 = 2-(1-(2-(ethylamino)ethylimino)ethyl)phenol have been synthesized and characterized. Structures of all complexes have been confirmed by single crystal X-ray diffraction studies. Complexes 1, 2, and 3 exhibit significant halogen bonding interactions in their solid state structures. The energies associated to the supramolecular interactions have been explored using Density Functional Theory (DFT) calculations, and further confirmed with non-covalent interaction (NCI) plots.