Theoretical Studies of the Hydrogen Abstraction from Poly(oxymethylene) Dimethyl Ethers by O2 in Relation with Cetane Number Data
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چکیده
منابع مشابه
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: ACS Omega
سال: 2019
ISSN: 2470-1343,2470-1343
DOI: 10.1021/acsomega.9b02424