Adsorption of Industrial Gases (CH, CO, and CO) on Olympicene: A DFT and CCSD(T) Investigation.

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.