Structural investigations, Hirsfeld surface analyses, and molecular docking studies of a phenoxo-bridged binuclear Zinc(II) complex

被引：39

作者：

Azam, Mohammad ^{[1
]}

Sahoo, Prakash Kumar ^{[2
]}

Mohapatra, Ranjan K. ^{[3
]}

Kumar, Manjeet ^{[4
]}

Ansari, Azaj ^{[4
]}

Moon, Il Soo ^{[5
]}

Chutia, Arunabhiram ^{[6
]}

Al-Resayes, Saud, I ^{[1
]}

Biswal, Susanta Kumar ^{[2
]}

机构：

[1] King Saud Univ, Coll Sci, Dept Chem, POB 2455, Riyadh 11451, Saudi Arabia

[2] Centurion Univ Technol & Management, Dept Chem, R Sitapur, Odisha, India

[3] Govt Coll Engn, Dept Chem, Keonjhar 758002, Odisha, India

[4] Cent Univ Haryana, Dept Chem, Mahendergarh 123031, Haryana, India

[5] Dongguk Univ, Dept Anat, Coll Med, Gyeongju 38066, South Korea

[6] Univ Lincoln, Sch Chem, Lincoln LN6 7TS, England

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2022年 / 1251卷

关键词：

Binuclear zinc complex; TD-DFT calculations; Hirshfeld surface analysis; Molecular docking analysis; Fluorescence behavior; EFFECTIVE CORE POTENTIALS; CRYSTAL-STRUCTURE; DNA-BINDING; LIGAND; NICKEL(II); CATALYST; SPECTRA; CU(II); FILMS; IONS;

D O I：

10.1016/j.molstruc.2021.132039

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A novel phenoxo-bridged zinc complex, [Zn-2(L)mu(O-O)(2)H2OCl2] [L= deprotonated salen ligand, 2,2'-((1E,1'E)-((2,2-dimethylpropane-1,3-diyl)bis(azaneylylidene))bis(methaneylylidene))diphenol), was reported. The title complex was characterized by elemental analyses, single crystal X-ray crystallography, spectroscopic studies, and thermogravimetric analysis. The X-ray structure analysis reveals the coordination of Zn-1 atom to two imine nitrogen atoms, two phenolic oxygen atoms, and the oxygen atom of aqua ligand, giving it a distorted square pyramidal geometry, whereas the Zn-2 atom is bonded to the same phenoxide anions, and two chloride ions, resulting in a distorted tetrahedral geometry. In addition, TD-DFT and NBO analyses were investigated to obtain bonding information insights into the structure. Furthermore, Hirshfeld surface analysis was used to determine various intermolecular interactions in the complex. Furthermore, a docking analysis was performed on the B-DNA [sequence d (CGCGAATTCGCG)(2)dodecamer] (PDB ID:1BNA) using the AutoDockvina (scripps) software package. The fluorescence property of the title complex was also carried out, and revealed it to be excellent photoluminescent material. (C) 2021 Elsevier B.V. All rights reserved.

引用

页数：10

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