Abstract
A new mononuclear Zn(II) complex, [Zn(L 2 )2]·CH3OH (HL 2 = 1-(2-{[(E)-3,5-dichloro-2-hydroxybenzylidene]amino}phenyl)ethanone oxime), has been synthesized via complexation of Zn(II) acetate dihydrate with HL 1 (HL 1 = 2-(3,5-dichloro-2-hydroxyphenyl)-4-methyl-1,2-dihydroquinazoline 3-oxide) originally. HL 1 and its corresponding Zn(II) complex were characterized by infrared (IR), ultraviolet-visible light (UV–Vis) and emission spectroscopy, as well as by elemental analysis. The crystal structure of the complex has been determined by single-crystal X-ray diffraction (XRD). Each complex links two other molecules into an infinite one-dimensional (1-D) chain through intermolecular hydrogen bonds. Moreover, the calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies show the character of the ligand HL 1 and the Zn(II) complex. Time-dependent density functional theory (TDDFT) calculations were done on the optimised geometries to understand the electronic structure and spectral transition in the ligand and the Zn(II) complex. A new mononuclear Zn(II) complex involving a Schiff base-type instead of an anticipated quinazoline complex has been synthesized and characterized structurally by spectroscopic methods. The crystal structure of the complex has been determined by single-crystal XRD. Each complex links two other molecules into an infinite 1-D chain through intermolecular hydrogen bonds. Moreover, the calculated HOMO and LUMO energies show the character of the ligand HL 1 and the Zn(II) complex. The TDDFT calculations were done on the optimised geometries to understand the electronic structure and spectral transition in the ligand and the Zn(II) complex.
Published Version
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