Synthesis, crystal structure, spectroscopic properties and DFT calculations of a new Schiff base-type Zinc(II) complex

A new mononuclear Zn(II) complex, [Zn(L (2) )(2)]center dot 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. [GRAPHICS] .