Transition states for the two probable pathways for the gas-phase hydrolysis of hydrogen isocyanate have been determined using the MIND013 method. Activation barriers obtained showed that the one-step mechanism is preferred to the two-step mechanism involving an intermediate. It was shown that the r
Theoretical study on the gas phase reaction of acrylonitrile with atomic hydrogen
β Scribed by Zhang, Yunju; Wang, Rongshun
- Book ID
- 121566155
- Publisher
- Springer
- Year
- 2014
- Tongue
- English
- Weight
- 846 KB
- Volume
- 25
- Category
- Article
- ISSN
- 1040-0400
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π SIMILAR VOLUMES
The hydrogen atom transfer reaction between substituted methanes (substituents; H, F, CH3, OH, and CN) and methyl radicals was studied by 4-31G (UHF) calculations using the MINDO/3 geometries. The transition state structures and energy barriers were determined, and variations of the transition state
The kinetics and mechanism of the reaction of chlorine atoms with acrylonitrile (CH 2 CHCN) (1) have been studied by the mass spectrometric discharge-flow method in the temperature range (260-333) K and at a total pressure between 0.5 and 3 Torr. At 1.0 Torr the following Arrhenius expression for th