期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1229, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2020.129488
关键词
Anthracene; Schiff bases ligand; Antimicrobial activity; Molecular Docking; Theoretical calculations
The Schiff base and its metal complexes were synthesized and characterized, showing good biological activities. The molecular geometries and physico-chemical parameters were calculated and discussed, while the ligand acted as a bidentate coordinating through azomethine N and O atoms.
(E)-N-(2-methoxy benzylidene) anthracene-2-amine (Schiff base) and its metal complexes of Co(II), Cu(II) and Zn(II) have been synthesized and characterized using elemental analysis, FT-IR, Fluorescence, EPR, UV-Vis and NMR spectra. Results of all the characterizations indicated that, four co-ordinated geometry is allocated to these metal complexes and it is implied that ligand acts as bidentate and coordinate to metal through azomethine N and O atoms of 2-methoxy benzaldehyde. Molecular geometries of metal complexes and neutral ligand were optimized using Density Functional Theory (DFT) B3LYP functional/6-31G++(d,p) basis set. Further, the physico-chemical parameters viz., Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO), chemical hardness, softness, electro-negativity, Molecular Electrostatic Potential (MEP) and Natural Atomic Charges (NAC) have been calculated and then the relevant parameters were discussed. The Schiff base ligand and synthesized metal complexes were screened for their biological activities (Molecular docking, antibacterial and antifungal activities) and are found to be acted well as biological agents. (C) 2020 Published by Elsevier B.V.
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