Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+
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+,...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-09-01
|
| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844023074145 |
| _version_ | 1797669707515428864 |
|---|---|
| author | Hamid Hadi Gassoumi Bouzid Samia Nasr Houcine Ghalla Rafik Ben Chaabane Sahbi Ayachi |
| author_facet | Hamid Hadi Gassoumi Bouzid Samia Nasr Houcine Ghalla Rafik Ben Chaabane Sahbi Ayachi |
| author_sort | Hamid Hadi |
| collection | DOAJ |
| description | 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+. |
| first_indexed | 2024-03-11T20:48:24Z |
| format | Article |
| id | doaj.art-6b8b4195316443fcbe1a5574271c096c |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-03-11T20:48:24Z |
| publishDate | 2023-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-6b8b4195316443fcbe1a5574271c096c2023-10-01T06:02:51ZengElsevierHeliyon2405-84402023-09-0199e20206Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+Hamid Hadi0Gassoumi Bouzid1Samia Nasr2Houcine Ghalla3Rafik Ben Chaabane4Sahbi Ayachi5Department of Chemistry, Physical Chemistry group, Lorestan University, Khorramabad, IranLaboratory of Advanced Materials and Interfaces (LIMA), Faculty of Sciences, University of Monastir, 5019 Monastir, TunisiaResearch Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia; Chemistry Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi ArabiaQuantum and Statistical Physics Laboratory, Faculty of Sciences, University of Monastir, 5019 Monastir, TunisiaLaboratory of Advanced Materials and Interfaces (LIMA), Faculty of Sciences, University of Monastir, 5019 Monastir, TunisiaLaboratory of Physico-Chemistry of Materials (LR01ES19), Faculty of Sciences, University of Monastir, 5019 Monastir, Tunisia; Corresponding author.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+.http://www.sciencedirect.com/science/article/pii/S2405844023074145ColorimetricChemosensorNMRUV–VisDFTQTAIM |
| spellingShingle | Hamid Hadi Gassoumi Bouzid Samia Nasr Houcine Ghalla Rafik Ben Chaabane Sahbi Ayachi Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+ Heliyon Colorimetric Chemosensor NMR UV–Vis DFT QTAIM |
| title | Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+ |
| title_full | Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+ |
| title_fullStr | Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+ |
| title_full_unstemmed | Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+ |
| title_short | Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+ |
| title_sort | design synthesis and density functional theory studies of a new selective chemosensor for pb2 |
| topic | Colorimetric Chemosensor NMR UV–Vis DFT QTAIM |
| url | http://www.sciencedirect.com/science/article/pii/S2405844023074145 |
| work_keys_str_mv | AT hamidhadi designsynthesisanddensityfunctionaltheorystudiesofanewselectivechemosensorforpb2 AT gassoumibouzid designsynthesisanddensityfunctionaltheorystudiesofanewselectivechemosensorforpb2 AT samianasr designsynthesisanddensityfunctionaltheorystudiesofanewselectivechemosensorforpb2 AT houcineghalla designsynthesisanddensityfunctionaltheorystudiesofanewselectivechemosensorforpb2 AT rafikbenchaabane designsynthesisanddensityfunctionaltheorystudiesofanewselectivechemosensorforpb2 AT sahbiayachi designsynthesisanddensityfunctionaltheorystudiesofanewselectivechemosensorforpb2 |