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

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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.

Graphical abstract

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.

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Acknowledgments

We are thankful for the financial support by the Fundamental Research Funds for the Universities of Gansu Province (No. 2140152).

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Authors and Affiliations

  1. School of Chemical and Biological Engineering, Lanzhou Jiaotong University, Lanzhou, 730070, China

    Lan-Qin Chai, Jian-Yu Zhang, Yao-Xin Li & Li-Jian Tang

  2. College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou, 730030, China

    Li-Chuan Chen

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  1. Lan-Qin Chai
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Correspondence to Lan-Qin Chai.

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Chai, LQ., Zhang, JY., Chen, LC. et al. Synthesis, crystal structure, spectroscopic properties and DFT calculations of a new Schiff base-type Zinc(II) complex. Res Chem Intermed 42, 3473–3488 (2016). https://doi.org/10.1007/s11164-015-2226-8

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