Theoretical derivation for reaction rate constants of H abstraction from thiophenol by the H/O radical pool
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Ab Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2)
The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...
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ژورنال
عنوان ژورنال: Computational and Theoretical Chemistry
سال: 2011
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2011.05.015