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Theoretical study on the OH + CH3NHC(O)OCH3 reaction.
- Source :
-
Journal of Computational Chemistry . 2008, Vol. 29 Issue 7, p1170-1176. 7p. 1 Diagram, 2 Charts, 3 Graphs. - Publication Year :
- 2008
-
Abstract
- The multiple-channel reactions OH + CH3NHC(O)OCH3 → products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6-311+G(d,p) level, and energetic information is further refined by the BMC-CCSD (single-point) method. The rate constants for every reaction channels, <EQNR>R1</EQNR>, <EQNR>R2</EQNR>, <EQNR>R3</EQNR>, and <EQNR>R4</EQNR>, are calculated by canonical variational transition state theory with small-curvature tunneling correction over the temperature range 200–1000 K. The total rate constants are in good agreement with the available experimental data and the two-parameter expression k(T) = 3.95 × 10-12 exp(15.41/T) cm3 molecule-1 s-1 over the temperature range 200–1000 K is given. Our calculations indicate that hydrogen abstraction channels <EQNR>R1</EQNR> and <EQNR>R2</EQNR> are the major channels due to the smaller barrier height among four channels considered, and the other two channels to yield CH3NC(O)OCH3 + H2O and CH3NHC(O)(OH)OCH3 + H2O are minor channels over the whole temperature range. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008 [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 01928651
- Volume :
- 29
- Issue :
- 7
- Database :
- Academic Search Index
- Journal :
- Journal of Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 31469788
- Full Text :
- https://doi.org/10.1002/jcc.20881