1. DFT studies on the mechanism of the reaction of C2H5S with NO2.
- Author
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Tang, Yi‐Zhen, Sun, Hao, Pan, Ya‐Ru, Pan, Xiu‐Mei, and Wang, Rong‐Shun
- Subjects
QUANTUM chemistry ,PHYSICAL & theoretical chemistry ,POTENTIAL energy surfaces ,NITROGEN dioxide ,DENSITY functionals ,CHEMICAL reactions - Abstract
The mechanisms for the reaction of C
2 H5 S with NO2 are investigated at the QCISD(T)/6-311++G(d, p)//B3LYP/6-311++G(d, p) level on both single and triple potential energy surfaces. The geometries, vibrational frequencies and zero-point energy (ZPE) corrections of all stationary points involved in the title reaction are calculated at the B3LYP/6-311++G(d, p) level. The results show that the reaction is more predominant on the single potential energy surface, while it is negligible on the triple potential energy surface. Without barrier height in the whole process, the major channel is R → C2 H5 SONO (IM1 and IM2) → P1 (C2 H5 SO+NO). With much heat released in the formation of C2 H5 SNO2 (IM3) and the transition state involved in the subsequent step more stable than reactants, P4 (CH3 CHS + t-HONO) is subdominant product energetically. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 [ABSTRACT FROM AUTHOR]- Published
- 2007
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