Stabilization of two conformers via intra- or inter-molecular hydrogen bonds in a dinuclear vanadium(v) complex with a pendant Schiff base: theoretical insight. Issue 60 (6th November 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 60(2019)
• Page Start: 35165
• Page End: 35175
• Publication Date: 2019-11-06
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c9ra07006k
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Two different hydrogen bonded conformers coexist in a synthesized dinuclear oxovanadium(v ) Schiff base. Density functional theory (DFT) calculations were utilized to calculate the energies involved in two different conformers. 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.