A DFT study on the interactions between sulfolane and aromatic hydrocarbons

摘要

The B3LYP method with 6-31G*, 6-311+G* and aug-cc-pvdz basis sets was used to predict the geometries of aromatic hydrocarbon (benzene, toluene, benzonitrile) and sulfolane interaction systems. Nine stable conformers were obtained with no imaginary frequencies. The interaction energies of these binary mixtures have been obtained at the B3LYP/6-31G*, B3LYP/6-311+G* and B3LYP/aug-cc-pvdz levels. The natural bond orbital (NBO) and the atoms in molecules theory (AIM) were used to analyze the nature of the interactions at these levels. The results show that hydrogen bonds are present in these systems. Of all levels, the interaction of the sulfolane-benzonitrile system at B3LYP/6-311+G* is the strongest with an interaction energy of -21.84 kJ·mol~(-1) (BSSE corrected), and the intensity order of the interactions is A(2) > A(3) > A(1), B(2) > B(3) > B(1), C(2) > C(3) > C(1), and C(2) > B(2) > A(2).