Abstract

Pramod Kumar¹, Amardeep¹, Meenakshi¹, Vijay Dangi^1*, Jitender², and Brahamdutt Arya^3,4*

DOI : http://dx.doi.org/10.13005/ojc/400214

Heavy metal ions are a major concern due to their ability to harm both people and the environment. Heavy metal ion toxicity has been shown to be significantly reduced by schiff base biomimetic ligands. We have investigated the thermodynamic and stability parameters for Schiff base ligand MEP - trivalent metal ions (Al3+, Cr3+, and Fe3+) complexes based on pyrogallol using DFT and TD-DFT methodologies. In order to propose the function of these metal-ligand complexes in various biological, sensing, and catalytic applications, we have also conducted conceptual density functional theory analysis. We have given the capabilities of MEP-Al3+, MEP-Cr3+, and MEP-Fe3+ complexes to a wide range of industrial and research-based applications, with the primary motto of "Waste to riches" as our guiding principle. TD-DFT, conceptual DFT, and DFT were used in our joint investigation, which led to this conclusion.

Conceptual DFT; DFT; Heavy Metal; Pyrogallol; Remediation; Schiff base; Toxicity

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