Theoretical study and wavefunction analysis of cyclo[18]carbon-benzene dimer

The structural optimization and vibration analysis of a bimolecular composed of cyclo[18]carbon and benzene are carried out by using the density functional theory based ωB97X-D3/def2-TZVP. Then based on the optimized structure, interaction energy with counterpoise correction were calculated at the ωB97X-V/def2-QZVPP level. Analyze Mayer bond order, orbital composition and weak interactions, drawn infrared spectrum, Raman, Density-of-States(DOS) and weak interaction diagram. The PSI4 software used to characterize the nature of intermolecular interaction. For the first time, we have theoretically studied the interaction between the cyclo[18]carbon and the benzene ring, providing theoretical guidance for the practical application of the cyclo[18]carbon in reality.