Shokuhi Rad Ali, Zardoost Mohammad Reza, Abedini Ehsan
Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran.
Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran.
J Mol Model. 2015 Oct;21(10):273. doi: 10.1007/s00894-015-2814-y. Epub 2015 Sep 29.
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.
通过使用密度泛函理论（DFT）进行几何优化，并计算氰化氢（HCN）在三联吡咯（TPy；用作聚吡咯模型）上的吸附能以及轨道性质，研究了三联吡咯对有毒氰化氢吸附的敏感性。针对分子的不同相对取向，研究了三联吡咯与HCN的相互作用。利用吸附能、电荷分析和态密度来评估三联吡咯在这些不同相对取向中传感HCN的能力。对于两种可能的相对取向，计算出的吸附能分别为-3.9和-3.1千卡/摩尔（-1）。前沿分子轨道和能量表明，当分子具有适当的相对取向时，HCN在TPy上吸附过程中会发生一些杂化，导致电导率增加。考虑到计算得出的HCN吸附过程中最高占据分子轨道（HOMO）-最低未占据分子轨道（LUMO）能隙的变化，很明显TPy对HCN吸附敏感，这表明TPy有潜力用作HCN传感器。图形摘要：HCN在TPy上的吸附。
