Design of New Schiff Bases and Their Heavy Metal Ion Complexes for Environmental Applications: A Molecular Dynamics and Density Function Theory Study

Int J Mol Sci. 2024 Apr 9;25(8):4159. doi: 10.3390/ijms25084159.

Abstract

Schiff bases (SBs) are important ligands in coordination chemistry due to their unique structural properties. Their ability to form complexes with metal ions has been exploited for the environmental detection of emerging water contaminants. In this work, we evaluated the complexation ability of three newly proposed SBs, 1-3, by complete conformational analysis, using a combination of Molecular Dynamics and Density Functional Theory studies, to understand their ability to coordinate toxic heavy metal (HMs) ions. From this study, it emerges that all the ligands present geometries that make them suitable to complex HMs through the N-imino moieties or, in the case of 3, with the support of the oxygen atoms of the ethylene diether chain. In particular, this ligand shows the most promising coordination behavior, particularly with Pb2+.

Keywords: DFT calculations; Schiff bases; heavy metals; lead; mercury; water pollution.

MeSH terms

  • Coordination Complexes* / chemistry
  • Density Functional Theory
  • Ligands
  • Metals, Heavy* / chemistry
  • Molecular Dynamics Simulation*
  • Schiff Bases* / chemistry

Substances

  • Schiff Bases
  • Metals, Heavy
  • Coordination Complexes
  • Ligands

Grants and funding

The authors thank the Universities of Catania, Messina, and Milano-Bicocca for partial financial support. M.A.C., D.I. and S.V.G., thanks MIUR (NextGenerationEu, Bando 2022 PNRR Prot. P20224MN78).