Analysis of energies of halogen and hydrogen bonding interactions in the solid state structures of vanadyl Schiff base complexes. Issue 9 (6th February 2019)

• Record Type: Journal Article
• Authors: Thakur, Snehasish; Drew, Michael G. B.; Franconetti, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
• Is Part Of: RSC advances. Volume 9:Issue 9(2019)
• Page Start: 4789
• Page End: 4796
• Publication Date: 2019-02-06
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c8ra09947b
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Four vanadyl Schiff base complexes have been prepared and characterized. Energies of supramolecular interactions in complexes1, 2 and3 were estimated using DFT calculations, and further corroborated with NCI plot index computational tool. Abstract : Two mononuclear and two dinuclear vanadium(v ) complexes, [VO2 L 1 ] (1 ), [VO2 L 2 ] (2 ), (μ-O)2 [V(O)(L 3 )]2 (3 ) and (μ-O)2 [V(O)(L 4 )]2 ·2H2 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. Complexes1, 2, and3 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.