The polythiophene molecular segment as a sensor model for H2O, HCN, NH3, SO3, and H2S: a density functional theory study

Abstract

Studying the interaction of some atmospheric gases (H2O, HCN, NH3, SO3 and H2S) with 3PT oligomers is important in the development of polymeric sensors for gas detection. In the present study, we studied the relaxed geometries, interaction energies, charge analysis, HOMO-LUMO orbital analysis, and UV-vis spectra of all interacted systems using first-principles density functional theory (DFT). All these analyses indicated the potential of polythiophene as an inexpensive polymeric sensor for the analytes mentioned. Interaction energy values of -19.90, -19.66, -14.01, -8.70, and -4.76 kJ mol(-1) were achieved for adsorption of SO3, H2O, NH3, HCN, and H2S on 3PT, respectively. Consequently, clarification of their physical parameters became the major focus of this study.

An Electrochemical Evaluation of Novel Ferrocene Derivatives for Glutamate and Liver Biomarker Biosensing

“…Thiophenes are 5-membered ring heterocyclic structures that are also capable of polymerisation at the α-carbon. Polythiophenes substituted at the β-carbon offer an excellent alternative to polypyrroles for use in sensing materials due to their low cost, ease of processing and high thermal stability [21]. Polythiophene boronic acids on chitosan have been used to immobilise enzymes for glucose sensing [22].…”