The hydrogen abstract reactions of OH radicals with HOF (R1), HOCl (R2), and HOBr (R3) have been studied systematically by a dual-level direct-dynamics method. The geometries and frequencies of all the stationary points are optimized at the MP2/6-311+G(2d, 2p) level of theory. A hydrogen-bonded comp
Hydrogen abstraction reactions from organosilicon compounds. The reactions of methyl, trifluoromethyl, and ethyl radicals with trichlorosilane
β Scribed by J. A. Kerr; A. Stephens; J. C. Young
- Publisher
- John Wiley and Sons
- Year
- 1969
- Tongue
- English
- Weight
- 421 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0538-8066
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β¦ Synopsis
Arrhenius parameters have been determined for the hydrogen-abstraction reactions: R + SiHCI, + RH + SiCl,
CF, 323-46 1 5.98 & 0.06 11.77 f 0.03 8.50 CH, 333-443 4.30 f 0.08 10.83 & 0.04 8.48 C,H, 314-413 5.32 & 0.07 11.54 f 0.04 8.63 7 -
l h e trend in activation energies ECH, < E c ~H , < ECF, is interpreted as indicating a polar effect in the reaction of CF, with SiHCI, and the similar reactivities of all three radicals appear to be due to the high exothermicity of the reactions.
The A Factors for the reactions are normal for hydrogen abstraction reactions of free radicals. The previous results of Kerr, Slater, and Young for CH, abstracting a n H atom from SiHCI, have been amended.
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