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Theoretical Study of Reaction Mechanisms of OH Radical with Toluene 1,2-Epoxide/2-Methyloxepin

✍ Scribed by Cartas-Rosado, Rocío; Castro, Miguel

Book ID
120501774
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
728 KB
Volume
111
Category
Article
ISSN
1089-5639

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The reactions of N,O with NO and OH radicals have been studied using ab initio molecular orbital theory The energetics and molecular parameters, calculated by the modified Gaussian-2 method ( G 2 M ) . have been used to compute the reaction rate constants on the basis of the TST and RRKM theories Th