Theoretical study on the interaction between cis-2 bis(benzofuro)[60]fullerene derivative and NO dominated double gas molecule

The interaction between cis-2 bis(benzofuro)[60]fullerene derivative and NO dominated double gas molecule was studied at the 6–311G(d,p) basis set level by density functional theory B3LYP-D3 method. The geometric structures of six interaction systems were optimized, and the optimized configurations were analyzed by electronic properties, infrared chromatography and independent gradient model to reveal the essence of intermolecular interaction. The results shows that NONO2, NON2, NOCO, NOCO2 and NOHCN are co-adsorbed on the surface of the compound in physical form, and the binding energies are −77.62 kJ/mol, −24.24 kJ/mol, −27.43 kJ/mol, −39.28 kJ/mol and −36.29 kJ/mol, respectively. The van der Waals interaction between gas molecules makes the three molecular interaction system have synergistic adsorption or competitive adsorption effect. Among them, the synergistic effect of NONO2 co-adsorption system is the biggest, and there is a strong attraction between NO and NO2 molecules. Compared with the interaction system of single gas molecule with cis-2 bis(benzofuro) [60]fullerene derivative, the interaction intensity of double gas molecule with the derivative is significantly improved.