caa a22 4500 605512183 CHVBK 20210128100654.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00894-015-2814-y doi (NATIONALLICENCE)springer-10.1007/s00894-015-2814-y First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations [Elektronische Daten] [Ali Shokuhi Rad, Mohammad Reza Zardoost, Ehsan Abedini] The sensitivity of terpyrrole (TPy; used as a polypyrrole model) to toxic hydrogen cyanide (HCN) adsorption was studied by using DFT to perform geometry optimization and to calculate the adsorption energy of HCN on TPy as well as orbital properties. The interaction of terpyrrole with HCN was studied for different relative orientations of the molecules. The adsorption energy, charge analysis, and the density of states were used to evaluate the ability of TPy to sense HCN in these different relative orientations. The adsorption energy was calculated to be −3.9 and −3.1 kcal mol−1 for two possible relative orientations. Frontier molecular orbitals and energies indicated that some hybridization occurs during the adsorption of HCN on TPy when the molecules have appropriate relative orientations, resulting in an increase in conductivity. Considering the changes in the HOMO-LUMO energy gap that were calculated to occur during HCN adsorption, it is clear that TPy is sensitive to HCN adsorption, suggesting that TPy has the potential to act as an HCN sensor. Graphical abstract HCN adsorption on TPy Springer-Verlag Berlin Heidelberg, 2015 Terpyrrole nationallicence Polypyrrole nationallicence HCN nationallicence DFT nationallicence Density of states nationallicence HOMO nationallicence LUMO nationallicence Shokuhi Rad Ali Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran aut Zardoost Mohammad Reza Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran aut Abedini Ehsan Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-7 1610-2940 21:10<1 2015 21 894 https://doi.org/10.1007/s00894-015-2814-y 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/s00894-015-2814-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Shokuhi Rad Ali Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran aut NATIONALLICENCE 700 1- Zardoost Mohammad Reza Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran aut NATIONALLICENCE 700 1- Abedini Ehsan Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-7 1610-2940 21:10<1 2015 21 894