Zinc(II) complex: Spectroscopic, physicochemical calculations, anti-inflammatory and in silico molecular docking studies

Ramaiah Konakanchi,Koya Prabhakara Rao,G. Naaresh Reddy,Jyothi Prashanth

Journal of Molecular Structure（2022）

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摘要

•The synthesized compound Zn(II)2A3PC was characterized using experimental and theoretical tools.•Complete vibrational assignments were made unambiguously.•HOMO and LUMO energies are evaluated.•Studied MESP, NBO, QTAIM analysis, anti-inflammatory activity and molecular docking studies.•Exhibit NLO characteristics.

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关键词

FT-IR,FT Raman,DFT,Quantum theory of atoms in molecules,Anti-inflammatory activity,Molecular docking

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