Poly(3-aminophenylboronic acid) as a sensitive electrical and optical sensor material for detection of some air pollutants: A computational study

Abstract

This paper has addressed the adsorption of CO, CO2, NO, NO2, SO2 and SO3 molecules on poly(3-aminophenylboronic acid) (PAPBA) chain at M06-2X/6-311G++(d,p) level of theory to explore the potential gas sensing application of PAPBA. The conduction of PAPBA is significantly improved upon CO, NO, NO2, SO2 and SO3 adsorption with different %ΔEg values (−79.74%, −850.85%, −26.70%, −972.91%, and −1101.49%, respectively) for each molecule demonstrating there is a considerable change in the electrical conductivity of PAPBA chain fits to any type of molecule. Furthermore, the absorption spectra of PAPBA chain was sensitive to adsorption of NO, NO2, SO2 and SO3 molecules (with ΔEλmax values, −0.64, −0.67, −0.11, and −0.59, respectively) which indicates that this chain can be applied as an optical sensor material for detection of mentioned gas molecules. The calculated recovery times for all studied gas molecules were between 3.826 e-10 to 1.624 e-4 s which implies on the conformance of the PAPBA chain as a sensor. The natural bond orbital (NBO) charge distribution and analysis, the density of states (DOS), reduced density gradient (RDG), non-covalent interactions (NCI) index, and UV–visible analysis were performed for the pure PAPBA chain as well as different gas/PAPBA complexes in order to further understand the electronic characteristics of the studied systems. Such investigations open new opportunities for the rational design of novel and qualified electrical and optical sensors for the detection air pollutant molecules.