Issue

Vol. 29 No. 3 (2017): Vol 29 Issue 3

Copyright (c) 2017 AJC

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Computational Studies on Thermodynamic Characteristics of CH3S(O)nNO2 (n = 0-2) Compounds

https://doi.org/10.14233/ajchem.2017.20238
J. Cao
College of Chemistry & Chemical engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan'an University, Yan'an 716000, Shaanxi Province, P.R. China
Q. Li
College of Chemistry & Chemical engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan'an University, Yan'an 716000, Shaanxi Province, P.R. China
Z.X. Wang
College of Chemistry & Chemical engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan'an University, Yan'an 716000, Shaanxi Province, P.R. China
L.J. Gao
College of Chemistry & Chemical engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan'an University, Yan'an 716000, Shaanxi Province, P.R. China
F. Fu
College of Chemistry & Chemical engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan'an University, Yan'an 716000, Shaanxi Province, P.R. China
B. Fan
College of Chemistry & Chemical engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan'an University, Yan'an 716000, Shaanxi Province, P.R. China
Y. Wang
College of Chemistry & Chemical engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan'an University, Yan'an 716000, Shaanxi Province, P.R. China

Corresponding Author(s) : J. Cao

caojia213@126.com

Asian Journal of Chemistry, Vol. 29 No. 3 (2017): Vol 29 Issue 3

Abstract

Geometries, frequencies and thermodynamic properties of some selected reference compounds are investigated using MP2, B3LYP, B3PW91 and PBEPBE methods with 6-311+G(3df,2p) basis set, respectively. The results indicate that the calculated structures and frequencies of various different methods are in good agreement with the available experimental data. The best agreement with experimental formation enthalpies is computed with the CBS-QB3 and CBS-Q methods. Several different methods are used to calculate the formation enthalpies, entropies and heat capacities of CH3S(O)nNO2 (n = 0-2) species at 0 and 298 K, in which only CH3S(O)2NO2 has the available theoretical formation enthalpy. The predicted entropies and heat capacities of CH3S(O)nNO2 (n = 0-2) are based on the statistical mechanical principles from 200-2000 K. These data are essential to evaluate key atmospheric chemical processes of CH3S(O)nNO2 (n = 0-2) compounds.

Keywords

CH3S(O)nNO2 (n = 0-2) Thermodynamic properties Theoretical prediction
Cao, J., Li, Q., Wang, Z., Gao, L., Fu, F., Fan, B., & Wang, Y. (2016). Computational Studies on Thermodynamic Characteristics of CH3S(O)nNO2 (n = 0-2) Compounds. Asian Journal of Chemistry, 29(3), 512–518. https://doi.org/10.14233/ajchem.2017.20238
Download Citation
Endnote/Zotero/Mendeley (RIS)
BibTeX
References
  1. H. Falbe-Hansen, S. Sørensen, N.R. Jensen, T. Pedersen and J. Hjorth, Atmos. Environ., 34, 1543 (2000).
  2. V. Librando, G. Tringali, J. Hjorth and S. Coluccia, Environ. Pollut., 127, 403 (2004).
  3. I. Barnes, J. Hjorth and N. Mihalopoulos, Chem. Rev., 106, 940 (2006).
  4. S. Jørgensen and H.G. Kjaergaard, J. Phys. Chem. A, 114, 4857 (2010).
  5. J.M. Ramirez-Anguita, A.S. Gonzalez-Lafont and J.M. Lluch, Comput. Theor. Chem., 965, 249 (2011).
  6. J.M. Ramirez-Anguita, A.S. Gonzalez-Lafont and J.M. Lluch, J. Comput. Chem., 32, 2104 (2011).
  7. J.M. Ramirez-Anguita, A.S. Gonzalez-Lafont and J.M. Lluch, J. Comput. Chem., 30, 1477 (2009).
  8. L. Zhu, J.M. Nicovich and P.H. Wine, J. Phys. Chem. A, 109, 3903 (2005).
  9. I.V. Patroescu, I. Barnes, K.H. Becker and N. Mihalopoulos, Atmos. Environ., 33, 25 (1998).
  10. C. Arsene, I. Barnes, K.H. Becker and R. Mocanu, Atmos. Environ., 35, 3769 (2001).
  11. D. Grosjean, Environ. Sci. Technol., 18, 460 (1984).
  12. Z. Salta, A.M. Kosmas and A. Lesar, Comput. Theor. Chem., 1001, 67 (2012).
  13. Z.H. Shon and K.H. Kim, Chemosphere, 63, 1859 (2006).
  14. G.S. Tyndall and A.R. Ravishankara, J. Phys. Chem., 93, 2426 (1989).
  15. N.R. Jensen, J. Hjorth, C. Lohse, H. Skov and G. Restelli, Atmos. Environ., 25, 1897 (1991).
  16. A. Turnipseed, S.B. Barone and A.R. Ravishankara, J. Phys. Chem., 96, 7502 (1992).
  17. D.K. Hahn, K.S. Raghu Veer and J.V. Ortiz, J. Phys. Chem. A, 114, 8142 (2010).
  18. V. van Speybroeck, R. Gani and R.J. Meier, Chem. Soc. Rev., 39, 1764 (2010).
  19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski and D.J. Fox, GAUSSIAN 09, Revision C.02, Gaussian, Inc., Pittsburgh, PA (2009).
  20. C. Møller and M.S. Plesset, Phys. Rev., 46, 618 (1934).
  21. M. Head-Gordon, J.A. Pople and M.J. Frisch, Chem. Phys. Lett., 153, 503 (1988).
  22. A.D. Becke, J. Chem. Phys., 98, 5648 (1993).
  23. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37, 785 (1988).
  24. J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
  25. J.A. Montgomery, M.J. Frisch, J.W. Ochterski and G.A. Petersson, J. Chem. Phys., 110, 2822 (1999).
  26. L.A. Curtiss, P.C. Redfern, K. Raghavachari, V. Rassolov and J.A. Pople, J. Chem. Phys., 110, 4703 (1999).
  27. L.A. Curtiss, K. Raghavachari, P.C. Redfern and J.A. Pople, J. Chem. Phys., 106, 1063 (1997).
  28. J.R. Barker, N.F. Ortiz, J.M. Preses, L.L. Lohr, A. Maranzana, P.J. Stimac, T.L. Nguyen and T.J. Dhilip Kumar, MultiWell-2010 Software (2010).
  29. R.F.W. Bader, Atoms in Molecules. A Quantum Theory, Oxford University Press, New York (1994).
  30. J. Gonzalez, M.J. Torrent-Sucarrat and M. Anglada, Phys. Chem. Chem. Phys., 12, 2116 (2010).
  31. H.S. Biswal, P.R. Shirhatti and S. Wategaonkar, J. Phys. Chem. A, 113, 5633 (2009).
  32. J. Andres, P. Gonzalez-Navarrete and V.S. Safont, Int. J. Quantum Chem., 114, 1239 (2014).
  33. T. Lu and F.W. Chen, J. Comput. Chem., 33, 580 (2012).
  34. T. Lu and F.W. Chen, J. Mol. Graph. Model., 38, 314 (2012).
  35. R.D. Johnson III, NIST Standard Reference Database Number 101, Release 16a, July (2016).
  36. R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson, R. Hynes, M.E. Jenkin, M.J. Rossi and J. Troe, Atmos. Chem. Phys., 4, 1461 (2004).
  37. M. Frenkel, G.J. Kabo, K.N. Marsh, G.N. Roganov and R.C. Wilhoit, Thermodynamics of Organic Compounds in the Gas State, Thermodynamics Research Center, College Station, TX (1994).
Read More
Author biographies is not available.
Download
PDF
Statistic
Read Counter : 0 Download : 0