Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2

Hamid Hadi; Gassoumi Bouzid; Samia Nasr; Houcine Ghalla; Rafik Ben Chaabane; Sahbi Ayachi

doi:10.1016/j.heliyon.2023.e20206

Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb²

Heliyon. 2023 Sep 15;9(9):e20206. doi: 10.1016/j.heliyon.2023.e20206. eCollection 2023 Sep.

Authors

Hamid Hadi¹, Gassoumi Bouzid², Samia Nasr^{3

4}, Houcine Ghalla⁵, Rafik Ben Chaabane², Sahbi Ayachi⁶

Affiliations

¹ Department of Chemistry, Physical Chemistry group, Lorestan University, Khorramabad, Iran.
² Laboratory of Advanced Materials and Interfaces (LIMA), Faculty of Sciences, University of Monastir, 5019 Monastir, Tunisia.
³ Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
⁴ Chemistry Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
⁵ Quantum and Statistical Physics Laboratory, Faculty of Sciences, University of Monastir, 5019 Monastir, Tunisia.
⁶ Laboratory of Physico-Chemistry of Materials (LR01ES19), Faculty of Sciences, University of Monastir, 5019 Monastir, Tunisia.

Abstract

Herein, we have focused on a new colorimetric ligand synthesized from the reaction of 2-hydroxy-5-methylbenzene-1,3-dialdehyde with 2-amino-thiophenol, and investigated its activity as a sensor. In this regard, the sensory activity of the ligand towards different ions (Mn²⁺, Cu²⁺, Co²⁺, Fe²⁺, Fe³⁺, Zn²⁺, Ni²⁺, Cd²⁺, Ag⁺, Na⁺, Cs⁺, Mg²⁺, Al³⁺, Ba²⁺, K⁺, and Pb²⁺) was studied. The specificity of ion bindings is discussed through UV-Vis analysis. The ligand that was synthesized showed remarkable sensitivity, with a detection limit of 0.001 ppb. Additionally, the presence of Pb²⁺ ions can be visually detected through a color change from colorless to yellow. In the last part of this work, we seek to predict the available experimental measurements. Density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) are employed to examine the bonding between the ligand and the Pb²⁺ ion. The effect of water solvent was thoroughly examined for all the steps via the conductor-like Polarizable Continuum Model (CPCM). The theoretical findings revealed that electronic properties, including energy gap, adsorption energy, charge/energy transfer, and optical characteristics, undergo significant changes when Pb²⁺ cations are present. Hence, it can be inferred that the newly synthesized chemosensor (NC) is highly efficient in detecting Pb²⁺.

Keywords: Chemosensor; Colorimetric; DFT; NMR; QTAIM; UV–Vis.