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+.

Chiacchio, M., Campisi, A., Iannazzo, D., Giofrè, S., Legnani, L. (2024). Design of New Schiff Bases and Their Heavy Metal Ion Complexes for Environmental Applications: A Molecular Dynamics and Density Function Theory Study. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 25(8) [10.3390/ijms25084159].

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

Legnani L.
2024

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+.
Articolo in rivista - Articolo scientifico
DFT calculations; heavy metals; lead; mercury; Schiff bases; water pollution;
English
9-apr-2024
2024
25
8
4159
open
Chiacchio, M., Campisi, A., Iannazzo, D., Giofrè, S., Legnani, L. (2024). Design of New Schiff Bases and Their Heavy Metal Ion Complexes for Environmental Applications: A Molecular Dynamics and Density Function Theory Study. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 25(8) [10.3390/ijms25084159].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/471559
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