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Interpretation and Application of Reaction Class Transition State Theory for Accurate Calculation of Thermokinetic Parameters Using Isodesmic Reaction Method

✍ Scribed by Wang, Bi-Yao; Li, Ze-Rong; Tan, Ning-Xin; Yao, Qian; Li, Xiang-Yuan


Book ID
120255013
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
381 KB
Volume
117
Category
Article
ISSN
1089-5639

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## Abstract Rate coefficients for the reaction of the hydroxyl radical with CH~3~OCH~2~F (HFE‐161) were computed using transition state theory coupled with ab initio methods, viz., MP2, G3MP2, and G3B3 theories in the temperature range of 200–400 K. Structures of the reactants and transition states