Ab initio theoretical study of the interactions between CFCl3 and SO2.
Ab initio calculations have been performed on complexes of CFCl3 with SO2. Ten complexes were found stable, the interaction energies that reflect their stability were corrected by the basis set superposition error and the correction of zero-point energy. The natures of these interactions were investigated by the analysis of natural bond orbital and the atoms in molecules. The results from theoretical calculation indicated that there were the interactions of Cl...O, F...O, Cl...S and F...S between CFCl3 and SO2, furthermore, the non-covalent bonds of Cl...O and Cl...S were the major interaction forces, which provided some data and information for studying the environment problem such as greenhouse effect relevant to CFCl3 and SO2.
Diao
Kai Sheng
KS
School of Chemistry and Ecological Engineering, Guangxi University for Nationalities, 530006 Nanning, China.
Wang
Fang
F
Wang
Hai Jun
HJ
D015258:Acid Rain / Q000032:analysis; D000395:Air Pollutants, Occupational / Q000737:chemistry*; D005617:Chlorofluorocarbons, Methane / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D013458:Sulfur Dioxide / Q000737:chemistry*
D015258:Acid Rain; D000395:Air Pollutants, Occupational; D005617:Chlorofluorocarbons, Methane; D013458:Sulfur Dioxide; C005848:trichlorofluoromethane