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- W2388393506 abstract "DFT-B3LYP/6-311G(d,p)method has been employed to obtain the potential energy surface information and to study the micro-mechanism of the reaction of CH3F with C2H3.The single-point energies of all the stationary points were further refined at the QCISD(T)/6-311++G(d,p)level.It is shown that besides the hydrogen abstraction reaction,the title reaction also owns four other types of reactions,namely the fluorine abstraction reaction(R1),the HF elimination reaction(R2),the hydrogen elimination reaction(R3)and the reaction of radical formation(R4).At the QCISD(T)/6-311++G(d,p)//B3LYP/6-311G(d,p)level,the potential barriers of the reactions R1,R2,R3 and R4 are 163.9,152.2,209.8 and 224.2kJ·mol-1,and the reaction energies are-56.6,-164.3,-2.7 and-156.0kJ·mol-1,respectively.All the reactions are exothermic and thermodynamically allowed." @default.
- W2388393506 created "2016-06-24" @default.
- W2388393506 creator A5090033721 @default.
- W2388393506 date "2014-01-01" @default.
- W2388393506 modified "2023-09-23" @default.
- W2388393506 title "Theoretical study on the reaction mechanism of CH_3F with C_2H_3" @default.
- W2388393506 hasPublicationYear "2014" @default.
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