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An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 3. Kinetic Parameters Predictions for the Potential Halon Replacements CH 2 FBr, CHFBr 2 , CHFClBr, CHCl 2 Br, and CHClBr 2†

✍ Scribed by Louis, Florent; Gonzalez, Carlos A.; Huie, Robert E.; Kurylo, Michael J.

Book ID
118131392
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
70 KB
Volume
105
Category
Article
ISSN
1089-5639

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Kinetic parameters for the reaction of hydroxyl radical with CH3OCH2F (HFE-161) in the temperature range of 200–400 K: Transition state theory and Ab initio calculations
✍ Veerabhadrarao Kaliginedi; Mohamad Akbar Ali; B. Rajakumar 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 580 KB

## 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