Wenyan Ji

The non-covalent bindings of CF2Cl2 with NO and SO2

Ab initio calculations have been performed on the complexes of CF2Cl2 with NO and SO2, and a set of stable configurations for CF2Cl2–NO and CF2Cl2–SO2 were found with no imaginary frequencies by the MP2 method. In addition, the binding energy and the NBO analysis were used to evaluate the relative stability of the complexes. The calculated results indicate that the weak interactions in the CF2Cl2–NO and CF2Cl2–SO2 systems involved are enhanced with the increase of the number of non-covalent bonds. Further studies predict that the CF2Cl2–SO2 system may play a more important role than the CF2Cl2–NO system in environmental problem because the former offers a stronger interaction than the latter. Furthermore, the non-covalent binding interactions of Cl···N and Cl···O for CF2Cl2–NO system, Cl···O, Cl···S and F···S for CF2Cl2–SO2 system, are the dominant forces, which seem to be very significant as a driving force influencing the arrangement of molecules, especially in CF2Cl2–SO2 system.