Theoretical Study of CH3CH=CH2+O(1D) Reaction: Mechanism and Kinetics |
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Authors: | WU Nan-nan LIU Hong-xia DUAN Xue-mei LIU Jing-yao |
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Affiliation: | State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China |
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Abstract: | The mechanism and kinetics for the reaction of propene(CH3CH=CH2) molecule with O(1D) atom were investigated theoretically. The electronic structure information of the potential energy surface(PES) was obtained at the B3LYP/6-311+G(d,p) level, and the single-point energies were refined by the multi-level MCG3-MPWB method. The calculated results show that O(1D) atom can attack CH3CH=CH2 via the barrierless insertion mechanism to form four energy-riched intermediates CH3C(OH)CH2(IM1), CH3CHCHOH(IM2), CH2OHCHCH2(IM3) and cyclo- CH2OCHCH3(IM4), respectively, on the singlet PES. The branching ratios as well as the pressure- and temperaturedependence of various product channels for this multi-well reaction were predicted by variational transition-state and Rice-Ramsperger-Kassel-Marcus(RRKM) theories. The present results will be useful to gain a deep insight into the reaction mechanism and kinetics of CH3CH=CH2+O(1D) reaction. |
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Keywords: | Propene O(1D) Mechanism Kinetics |
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