Sohail Uroosa, Ullah Faizan, Mahmood Tariq, Muhammad Shabbir, Ayub Khurshid
Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan.
Department of Chemistry, College of Science, University of Bahrain, P.O. Box 32038, Barhrain 1051, Bahrain.
ACS Omega. 2022 May 23;7(22):18852-18860. doi: 10.1021/acsomega.2c01796. eCollection 2022 Jun 7.
Olympicene CH, an organic semiconductor, is investigated as an adsorption material for toxic industrial gas molecules such as CH, CO, and CO. A deep insight of complexation of CH, CO, and CO with olympicene (analyte@OLY) was obtained by interaction energy, symmetry-adopted perturbation theory (SAPT2+), quantum theory of atoms in molecules (QTAIM), density of states (DOS), noncovalent interaction (NCI), and frontier molecular orbital and natural bond orbital analysis. Domain-based local pair natural orbital coupled cluster theory single-point energy calculations were performed using the cc-pVTZ basis set in combination with corresponding auxiliary cc-pVTZ/JK and cc-pVTZ/C basis sets. For all property calculations of doped olympicene complexes, the ωB97M-V functional was employed. The stability trend for interaction energies is CO@OLY > CH@OLY > CO@OLY. QTAIM and NCI analysis confirmed the presence of NCIs, where the dispersion factor (in CH@OLY) has the highest contribution, as revealed from SAPT2+. The chemical sensitivity of the system was evidenced by the origination of new energy states in DOS spectra. The recovery time for the analyte@OLY complex was calculated at 300 K, and an excellent recovery response was observed. All results evidently indicated weak interactions of the olympicene surface with CH, CO, and CO.
奥运烯CH，一种有机半导体，被研究作为吸附诸如CH、CO和CO等有毒工业气体分子的材料。通过相互作用能、对称适配微扰理论（SAPT2+）、分子中的原子量子理论（QTAIM）、态密度（DOS）、非共价相互作用（NCI）以及前沿分子轨道和自然键轨道分析，深入了解了CH、CO和CO与奥运烯（分析物@OLY）的络合情况。基于域的局域对自然轨道耦合簇理论单点能量计算使用cc-pVTZ基组结合相应的辅助cc-pVTZ/JK和cc-pVTZ/C基组进行。对于掺杂奥运烯配合物的所有性质计算，采用了ωB97M-V泛函。相互作用能的稳定性趋势为CO@OLY > CH@OLY > CO@OLY。QTAIM和NCI分析证实了非共价相互作用的存在，其中色散因子（在CH@OLY中）贡献最大，如SAPT2+所揭示。态密度谱中新能态的出现证明了该系统的化学敏感性。在300 K下计算了分析物@OLY配合物的恢复时间，并观察到了优异的恢复响应。所有结果明显表明奥运烯表面与CH、CO和CO之间存在弱相互作用。
