Skip to main content
Log in

Ab Initio Theoretical Study of the Interactions Between CFCl3 and SO2

  • Published:
Bulletin of Environmental Contamination and Toxicology Aims and scope Submit manuscript

Abstract

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1

Similar content being viewed by others

References

  • Bader RFW (1990) Atom in molecules: a quantum theory, internationalseries of monographs in chemistry. Oxford University Press, Oxford

    Google Scholar 

  • Bader RFW (1998) A bond path: a universal indicator of bonded interactions. J Phys Chem A 102:7314–7323

    Article  CAS  Google Scholar 

  • Biegler-Konig F, Bader RF (2002) AIM 2000, version 2. University of Applied Science, Bielefeld

    Google Scholar 

  • Bondi A (1964) Van der Waals volumes and radii. J Phys Chem 68:441–451

    Article  CAS  Google Scholar 

  • Boys SF, Bernardi F (1970) The calculations of small molecular interaction by the difference of separate total energies, some procedures with reduced error. Mol Phys 19:553–566

    Article  CAS  Google Scholar 

  • Davies MJ (2005) The oxidative environment and protein damage. Biochim Biophys Acta 1703:93–109

    CAS  Google Scholar 

  • Esrafili MD, Behzadi H, Hadipour NL (2008) Theoretical study of N-HO hydrogen bonding properties and cooperativity effects in linear acetamide clusters. Theor Chem Account 121:135–146

    Article  CAS  Google Scholar 

  • Foster JP, Weinhold F (1980) Natural hybrid orbitals. J Am Chem Soc 102:7211–7218

    Article  CAS  Google Scholar 

  • Frisch MJ (2004) Gaussian 03, revision E.01. Gaussian, Inc, Wallingford

    Google Scholar 

  • Frisch MJ, Trucks GW, Schlegel HB, Pople JA (2003) Gaussian03.Gaussian. Gaussian, Inc, Pittsburgh

    Google Scholar 

  • Meng ZQ, Liu YX (2007) Cell morphological ultrastructural changes in various organs from mice exposed by inhalation to sulfur dioxide. Inhal Toxicol 19:543–551

    Article  CAS  Google Scholar 

  • Mohajeri A, Karimi E (2006) AIM and NBO analyses of cation-.π. interaction. Theochem 774:71–76

    Article  CAS  Google Scholar 

  • Reed AE, Curtiss LA, Weinhold F (1988) Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem Rev 88:899–926

    Article  CAS  Google Scholar 

  • Ren XH, Wang HJ, Shan YY, Dong WB (2008) A theoretical study of the interactions between N, N-dimethylformamide and xylenes. Struct Chem 19:233–238

    Article  CAS  Google Scholar 

  • Riley KE, Hobza P (2008) Investigations into the nature of halogen bonding including symmetry adapted perturbation theory analyses. J Chem Theory Comput 4:232–242

    Article  CAS  Google Scholar 

  • Rowland FS, Molina M (1974) Stratospheric sink for chlorofluoromethanes. Chlorine atom-catalyzed destruction of ozone. Nature 249:810–814

    Article  Google Scholar 

  • Rowland FS, Molina M (1975) Chlorofluoromethanes in the environment. Rev Geophys Space Phys 13:1–5

    Article  CAS  Google Scholar 

  • Saltzman ES, Cooper DJ (1989) Dimethyl sulfide and hydrogen sulfide in marine air. Am Chem Soc 393:31–43

    Google Scholar 

  • Shan YY, Ren XH, Wang HJ, Dong WB (2007) A theoretical study of the interactions between N, N-dimethylformamide and aromatic hydrocarbons. Struct Chem 18:709–716

    Article  CAS  Google Scholar 

  • Xu Y, Masui T (2008) Application of AIM/CGE model to China. Eur J Oper Res 2217:00704–00712

    Google Scholar 

Download references

Acknowledgments

Thanks the calculations in this paper at the GHPCC, Jiangnan University.

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Hai Jun Wang.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Diao, K.S., Wang, F. & Wang, H.J. Ab Initio Theoretical Study of the Interactions Between CFCl3 and SO2 . Bull Environ Contam Toxicol 84, 170–174 (2010). https://doi.org/10.1007/s00128-009-9912-4

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00128-009-9912-4

Keywords

Navigation