Quantum chemical study of Thiadiazole molecular sensors for detection of heavy metal, A DFT calculation

Chattrairat, K.; Phromyothin, D.

doi:10.1016/j.matpr.2017.06.103

Quantum chemical study of Thiadiazole molecular sensors for detection of heavy metal, A DFT calculation

Author(s)

Chattrairat, K.

Phromyothin, D.

Date Issued

January 1, 2017

Type

Conference Paper

DOI

10.1016/j.matpr.2017.06.103

Abstract

Using density functional theory (DFT), the binding energies, band spectra, optical properties and electron distribution of thiadiazole derivatives were investigated to detect the metals. The results indicate that the molecular sensors M1 and M3 can detect Pb²⁺ with the lowest binding energy. The electron density distributions show a transfer of electron from the aromatic group of the molecular sensor fluorophore to the metal ion when a photon is absorbed.

Citation

Materials Today Proceedings, 4(5), 6118-6123, 2017

Subjects

Binding energy

DFT, Metal ion

thiadiazole derivativ...