DOI: https://doi.org/10.9767/bcrec.17747

Synthesis, Structural Characterization，DFT，Hirschfeld Surface and Catalytic Activity of a New Zn (II) Complex of 4-Acetylbenzoic Acid

1College of Biology and Oceanography, Weifang University, Weifang 261061, China

2School of Science and Technology, Hong Kong Metropolitan University, Kowloon District, Hong Kong, China

Received: 24 Mar 2023; Revised: 8 May 2023; Accepted: 8 May 2023; Available online: 10 May 2023; Published: 20 Aug 2023.
Editor(s): Istadi Istadi
Open Access Copyright (c) 2023 by Authors, Published by BCREC Group
Creative Commons License This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
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Abstract

A new Zn(II) complex of 4-acetylbenzoic acid, namely  [ZnL2(H2O)2] (1) (HL = 4-acetylbenzoic acid) has been synthesized in water-ethanol (v:v = 1:2) solution using zinc acetate dihydrate, 4-acetylbenzoic acid, and NaOH as reactants. The structure of complex (1) has been characterized by IR and X-ray single-crystal diffraction. X-ray diffraction analysis of complex (1) reveals that the Zn(II) ion is six-coordinated in a distorted octahedral coordination geometry with four carboxylic O atoms from two different bidentate 4-acetylbenzoic acid ligands (O1, O2, O1a, O2a) and two O atoms from two coordinated water molecules (O4 and O4a). Complex (1) forms 1D chained structure by the intermolecular and intramolecular O-H···O hydrogen bonds, and further forms a three-dimensional network structure by the π-π interaction of benzene rings and intermolecular O-H···O hydrogen bonds. The singlet ground-state geometry of the complex (1) were optimized using the PBE0 functional. The intermolecular interactions of complex (1) were quantitatively analysed by 3D Hirschfeld surface analysis and associated 2D fingerprint plots. The catalytic activity of complex (1) has been tested for the oxidation of benzyl alcohol under O2 atmosphere. Copyright © 2023 by Authors, Published by BCREC Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).

 

Keywords: 4-Acetylbenzoic acid; Zn (II) complex; Synthesis; Structural characterization; DFT computation; Hirschfeld surface; Catalytic activity
Funding: National Natural Science Foundation of China under contract No. 21171132; Science Foundation of Weifang under contract 2020ZJ1054; Science Foundation of Weiyuan Scholars Innovation Team

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