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

Azam, Mohammad, Sahoo, Prakash Kumar, Mohapatra, Ranjan K. , Kumar, Manjeet, Ansari, Azaj, Moon, Soo, Chutia, Arunabhiram, Al-Resayes, Saud I. and Biswal, Susanta Kumar (2021) Structural investigations, Hirsfeld surface analyses, and molecular docking studies of a phenoxo-bridged binuclear Zinc(II) complex. Journal of Molecular Structure, 1251 . ISSN 0022-2860

Full content URL: https://doi.org/10.1016/j.molstruc.2021.132039

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

A novel phenoxo-bridged zinc complex, [Zn2(L)μ(O-O)2H2OCl2] [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 Zn1 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 Zn2 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)2dodecamer] (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.

Keywords:zinc complex, TD-DFT, Hirshfeld surface analysis, Molecular docking analysis
Subjects:F Physical Sciences > F100 Chemistry
Divisions:College of Science > School of Chemistry
ID Code:47489
Deposited On:14 Dec 2021 12:42

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