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Ci, Cheng-Gang,Yu, Hong-Bo,Wan, Su-Qin,Liu, Jing-Yao,Sun, Chia-Chung Korean Chemical Society 2011 Bulletin of the Korean Chemical Society Vol.32 No.4
The hydrogen abstraction reaction of $CF_3CH_2CHO$ + OH has been studied theoretically by dual-level direct dynamics method. Two stable conformers, trans- and cis-$CF_3CH_2CHO$, have been located, and there are four distinct OH hydrogen-abstraction channels from t-$CF_3CH_2CHO$ and two channels from c-$CF_3CH_2CHO$. The required potential energy surface information for the kinetic calculation was obtained at the MCG3-MPWB//M06-2X/aug-cc-pVDZ level. The rate constants, which were calculated using improved canonical transitionstate theory with small-curvature tunneling correction (ICVT/SCT) were fitted by a four-parameter Arrhenius equation. It is shown that the reaction proceeds predominantly via the H-abstraction from the -CHO group over the temperature range 200-2000 K. The calculated rate constants were in good agreement with the experimental data between 263 and 358 K.
Cheng-gang Ci,Hong-bo Yu,Su-qin Wan,Jing-yao Liu,Chia-Chung Sun 대한화학회 2011 Bulletin of the Korean Chemical Society Vol.32 No.4
The hydrogen abstraction reaction of CF_3CH_2CHO + OH has been studied theoretically by dual-level direct dynamics method. Two stable conformers, trans- and cis-CF_3CH_2CHO, have been located, and there are four distinct OH hydrogen-abstraction channels from t-CF_3CH_2CHO and two channels from c-CF_3CH_2CHO. The required potential energy surface information for the kinetic calculation was obtained at the MCG3-MPWB//M06-2X/aug-cc-pVDZ level. The rate constants, which were calculated using improved canonical transitionstate theory with small-curvature tunneling correction (ICVT/SCT) were fitted by a four-parameter Arrhenius equation. It is shown that the reaction proceeds predominantly via the H-abstraction from the -CHO group over the temperature range 200-2000 K. The calculated rate constants were in good agreement with the experimental data between 263 and 358 K.