Theoretical Study of CH3CH=CH2+O(1D) Reaction: Mechanism and Kinetics

Abstract

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.

Key words: Propene, O(¹D), Mechanism, Kinetics

WU Nan-nan, LIU Hong-xia, DUAN Xue-mei, LIU Jing-yao. Theoretical Study of CH₃CH=CH₂+O(¹D) Reaction: Mechanism and Kinetics[J]. Chemical Research in Chinese Universities, 2012, 28(1): 147-152.

References

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Theoretical Study of CH₃CH=CH₂+O(¹D) Reaction: Mechanism and Kinetics

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