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DFT studies on the mechanism of the reaction of C2H5S with NO2.
- Source :
- International Journal of Quantum Chemistry; 2007, Vol. 107 Issue 9, p1907-1914, 8p, 2 Diagrams, 2 Charts, 2 Graphs
- Publication Year :
- 2007
-
Abstract
- The mechanisms for the reaction of C<subscript>2</subscript>H<subscript>5</subscript>S with NO<subscript>2</subscript> 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 → C<subscript>2</subscript>H<subscript>5</subscript>SONO (IM1 and IM2) → P1 (C<subscript>2</subscript>H<subscript>5</subscript>SO+NO). With much heat released in the formation of C<subscript>2</subscript>H<subscript>5</subscript>SNO<subscript>2</subscript> (IM3) and the transition state involved in the subsequent step more stable than reactants, P4 (CH<subscript>3</subscript>CHS + t-HONO) is subdominant product energetically. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 107
- Issue :
- 9
- Database :
- Complementary Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 24746997
- Full Text :
- https://doi.org/10.1002/qua.21327