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

J. Cao*, Q. Li, Z.X. Wang, L.J. Gao, F. Fu, B. Fan and 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: Tel/Fax: +86 911 2332037; E-mail:


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.


CH3S(O)nNO2 (n = 0-2), Thermodynamic properties, Theoretical prediction.

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