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Theoretical study on the properties and stabilities of complexes formed between SO4 (C2v) and isostructure species of CO2, CS2, and SCO

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Abstract

In this work ab initio calculations at MP2 level in conjugation with aug-cc-pVXZ (X=D and T) basis set were performed in order to examine complexes formed between SO4 and each of linear molecules of CO2, CS2, and SCO. The results have been discussed on real minima located on singlet potential energy surface (PES). Single-point energy calculations at the MP2/aug–cc–pVTZ level uphold results obtained at the MP2/aug–cc–pVDZ level. The atom in molecules theory (AIM) was utilized to analyze the nature of intermolecular interactions. Also, natural bond orbital (NBO) analysis has been used in order to get charge transfer quota in complexes. The results show that the atmospheric role of SO4–CS2 system is more important than those followed by SO4–SCO and SO4-CO2, respectively.

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References

  1. Scheiner S (2009) J Phys Chem B 113:10421

    Article  CAS  Google Scholar 

  2. Muller-Dethlefs K, Hobza P (2000) Chem Rev 100:143

    Article  Google Scholar 

  3. Farquhar J, Bao H, Thiemens M (2000) Science 289:756

    Article  CAS  Google Scholar 

  4. Habicht KS, Gade M, Thamdrup B, Berg P, Canfield DE (2002) Science 298:2372

    Article  CAS  Google Scholar 

  5. Kugel R, Taube H (1975) J Phys Chem 79:2130

    Article  CAS  Google Scholar 

  6. McKee ML (1993) J Am Chem Soc 115:9136

    Article  CAS  Google Scholar 

  7. McKee ML (1996) J Phys Chem 100:3473

    Article  CAS  Google Scholar 

  8. Goodarzi M, Vahedpour M, Solimannejad M (2012) Chem Phys Lett 538:10

    Article  CAS  Google Scholar 

  9. Wannagat V, Schwarz R (1956) Z Anorg Allg Chem 286:180

    Article  CAS  Google Scholar 

  10. Goodarzi M, Vahedpour M, Solimannejad M (2012) Struct Chem 23:1609

    Article  CAS  Google Scholar 

  11. Sidebottom HW, Badcock CC, Jackson GE, Calvert JG, Teinhardt GW, Damon EK (1972) Environ Sci Technol 6:72

    Article  CAS  Google Scholar 

  12. Allen ER, McQuigg RD, Cadle RD (1972) Chemosphere 1:25

    Article  CAS  Google Scholar 

  13. Cox RA (1972) J Phys Chem 76:814

    Article  CAS  Google Scholar 

  14. Vohra KG, Nair PVN, Muraieedharan TS (1972) J Aerosol Sci 3:225

    Article  CAS  Google Scholar 

  15. Mark C, Davis DD (1993) Glob Biogeochem Cycles 7:321

    Article  Google Scholar 

  16. Thornton DC, Bandy AR, Blomquist BW (1996) J Geophys Res 101:1873

    Article  CAS  Google Scholar 

  17. Seinfeld J (2006) Atmospheric chemistry and physics. Wiley, London

  18. Møller C, Plesset MS (1934) Phys Rev 46:618

    Article  Google Scholar 

  19. Dunning TH (1989) J Chem Phys 90:1007

    Article  CAS  Google Scholar 

  20. Dunning TH, Peterson KA, Wilson AK (2001) J Chem Phys 114:9244

    Article  CAS  Google Scholar 

  21. Boys SF, Bernardi F (1970) Mol Phys 19:553

    Article  CAS  Google Scholar 

  22. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993) Gamess Version 11. J Comput Chem 14:1347

    Article  CAS  Google Scholar 

  23. Bulat F, Toro-Labbé A, Brinck T, Murray J, Politzer P (2010) J Mol Model 16:1679

    Article  CAS  Google Scholar 

  24. Bader RFW, Carroll MT, Cheeseman JR, Chang C (1987) J Am Chem Soc 109:7968

    Article  CAS  Google Scholar 

  25. Bader RFW (1990) In: Halpen J, Green MLH (eds) The international series of monographs of chemistry. Clarendon Press, Oxford

    Google Scholar 

  26. Biegler-Konig F, Schonbohm J (2002) AIM2000 Program Package, Ver. 2.0. University of Applied Sciences, Bielefeld

    Google Scholar 

  27. Sloss LL (1992) Nitrogen oxides control technology fact book. William Andrew, Norwich, p 6

  28. Curtiss L, Pochatko DG, Reed AE, Weinhold F (1985) J Chem Phys 82:2679

    Article  CAS  Google Scholar 

  29. Reed AE, Weinhold F (1985) J Chem Phys 83:1736

    Article  CAS  Google Scholar 

  30. Foster JP, Weinhold F (1980) J Am Chem Soc 102:7211

    Article  CAS  Google Scholar 

  31. Seif A, Goodarzi M (2014) Struct Chem 25:941

    Article  CAS  Google Scholar 

  32. Ziołkowski M, Grabowski SJ, Leszczynski J (2006) J Phys Chem A 110:6514

    Article  Google Scholar 

  33. Seif A, Bagherzadeh R, Goodarzi M, Azizi K (2013) J Chem Sci 125:1277

    Article  CAS  Google Scholar 

Download references

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Authors and Affiliations

  1. Department of Chemistry, University of Kurdistan, Sanandaj, Iran

    Abdolvahab Seif

  2. Department of Chemistry, College of Science, Ilam University, Ilam, Iran

    Shokofeh Massahi

Authors
  1. Abdolvahab Seif
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  2. Shokofeh Massahi
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Correspondence to Abdolvahab Seif or Shokofeh Massahi.

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Seif, A., Massahi, S. Theoretical study on the properties and stabilities of complexes formed between SO4 (C2v) and isostructure species of CO2, CS2, and SCO. J Mol Model 20, 2488 (2014). https://doi.org/10.1007/s00894-014-2488-x

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  • DOI: https://doi.org/10.1007/s00894-014-2488-x

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