caa a22 4500 605513708 CHVBK 20210128100701.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00894-015-2832-9 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2832-9 Shokuhi Rad Ali Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran aut Application of polythiophene to methanol vapor detection: an ab initio study [Elektronische Daten] [Ali Shokuhi Rad] The interaction of methanol with terthiophene (3PT; a model of polythiophene) was investigated using density functional theory (DFT) at the BLYP-D3/6-31+G(d,p) level of theory. The computed density of states (DOS) pointed to considerable orbital hybridization upon the interaction of methanol with 3PT. Natural population analysis (NPA) was used to determine the charge distribution as well as the net charge transfer within the 3PT-methanol system, and thus to assess the sensing ability of terthiophene. The computed dipole moment revealed that the dielectric μ D changes upon the interaction of methanol with 3PT. Using calculated changes in the HOMO-LUMO energy gap, it was deduced that the electronic properties of 3PT are sensitive to the interaction of 3PT with methanol. After full energy relaxation, the interaction energy of methanol with 3PT in the most stable configuration was calculated to be −16.4 (counterpoise-corrected energy: −13.5) kJ mol−1, providing proof that methanol is physisorbed by 3PT. Graphical Abstract Adsorption of methanol on polythiophene Springer-Verlag Berlin Heidelberg, 2015 DFT nationallicence Gas sensor nationallicence Methanol nationallicence Polythiophene nationallicence Ab initio nationallicence Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-6 1610-2940 21:11<1 2015 21 894 https://doi.org/10.1007/s00894-015-2832-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2832-9 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Shokuhi Rad Ali Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-6 1610-2940 21:11<1 2015 21 894