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Malinee Promkatkaew. Theoretical investigation on the structural and spectroscopic properties of colorimetric chemosensors for Hg2+ detection. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2020.
Theoretical investigation on the structural and spectroscopic properties of colorimetric chemosensors for Hg2+ detection
Name: Chisanupong Chaimongkhol
Organization :
Kasetsart University Sriracha Campus. Faculty of Science at Sriracha
Name: Kritsakorn Unkhunnadham
Organization :
Kasetsart University Sriracha Campus. Faculty of Science at Sriracha
Name: Supa Hannongbua
Organization :
Kasetsart University. Faculty of Science
Name: Malinee Promkatkaew
Organization :
Kasetsart University Sriracha Campus. Faculty of Science at Sriracha
Email :
sfscimlp@src.ku.ac.th
ThaSH:
Spectrum analysis
ThaSH:
Spectroscope
ThaSH:
Electrochemical sensors
Abstract:
A series of Hg2+ colorimetric chemosensors (S1, S2, and S3), bearing thiourea moiety as the binding site and nitrophenyl moiety as a signal group, were investigated using DFT and TD-DFT calculations. The optimized structures of three sensors and binding with the Hg2+ ion were performed by using the B3LYP with 6‐31G(d,p) basis set for the H, C, N, O and S atoms, and LANL2DZ basis set for the Hg atom. The vertical electronic excitation energies of each optimized structure were calculated using the TD-DFT approach. The effect of the solvent was included using the conductor-like polarizable continuum model (CPCM) consisting of dimethyl sulfoxide (DMSO) in order to compare with the experimental data. Among these sensors, S3 showed the most stable complex, which has the shortest bond of Hg-O13 and Hg-S19. All Sensors form distinctly absorption complexes with the Hg2+ metal ions. The inclusion of solvent effects caused a blue shift in all theoretical excitation spectra. S2 and S3 sensors induced a blue shift after binding with Hg2+ corresponding to the experimental spectrum. HOMO-LUMO energy gaps of all sensors were decreased in the presence of Hg2+ ion. Therefore, this work leads to understanding the binding mode between sensors with Hg2+ cation and in order to further design the new colorimetric chemosensor based on thiourea and nitrophenyl groups.
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2020
Modified:
2024-10-24
Issued:
2024-10-24
บทความ/Article
application/pdf
BibliograpyCitation :
In the Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn in association, Thammasat University Faculty of Science and Technology. The Pure and Applied Chemistry International Conference 2020 (PACCON 2020) (PT84-89). Bangkok : Thammasat University
eng
©copyrights King Mongkut's University of Technology North Bangkok
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0.021587 วินาที
Chisanupong Chaimongkhol
| Title | Contributor | Type |
|---|---|---|
| Theoretical investigation on the structural and spectroscopic properties of colorimetric chemosensors for Hg2+ detection
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Chisanupong Chaimongkhol;Kritsakorn Unkhunnadham;Supa Hannongbua;Malinee Promkatkaew | บทความ/Article |
Kritsakorn Unkhunnadham
| Title | Contributor | Type |
|---|---|---|
| Theoretical investigation on the structural and spectroscopic properties of colorimetric chemosensors for Hg2+ detection
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Chisanupong Chaimongkhol;Kritsakorn Unkhunnadham;Supa Hannongbua;Malinee Promkatkaew | บทความ/Article |
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