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

ABSTRACT: Two mononuclear and two dinuclear vanadium(v) complexes, [VO₂L¹] (1), [VO₂L²] (2), (μ-O)₂[V(O)(L³)]₂ (3) and (μ-O)₂[V(O)(L⁴)]₂·2H₂O (4), where HL¹ = 4-bromo-6-[(2-phenylaminoethylimino)methyl]phenol, HL² = 2-((2-(diethylamino)ethylimino)methyl)-4-chlorophenol, HL³ = 2-((2-(ethylamino)ethylimino)methyl)-4-chlorophenol and HL⁴ = 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.

SUBMITTER: Thakur S

PROVIDER: S-EPMC9060597 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature

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

Thakur Snehasish S Drew Michael G B MGB Franconetti Antonio A Frontera Antonio A Chattopadhyay Shouvik S

RSC advances 20190206 9

Two mononuclear and two dinuclear vanadium(v) complexes, [VO2L1] (1), [VO2L2] (2), (μ-O)2[V(O)(L3)]2 (3) and (μ-O)2[V(O)(L4)]2·2H2O (4), where HL1 = 4-bromo-6-[(2-phenylaminoethylimino)methyl]phenol, HL2 = 2-((2-(diethylamino)ethylimino)methyl)-4-chlorophenol, HL3 = 2-((2-(ethylamino)ethylimino)methyl)-4-chlorophenol and HL4 = 2-(1-( ...[more]

PMID: 35514651

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