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The complex potential energy surface for the reaction of C3H2 (cyclopropenylidene) with O(3P) was explored computationally using a density functional and ab initio QCISD(T) methods. The geometries of all the stationary points (transition states, intermediates and products) were fully optimized at the B3LYP/6‐311++G∗︁∗︁ computational level, and the single point calculation including full population analysis was performed by employing QCISD(T). Our results show that the product P1 (C2H+HCO) is the major product, while the products P2 (C2H2+CO) and P3 (HC3O+H) are minor products, as confirmed by experiment. Product P1 could be gained through the path: R→IM1→IM2→P1, and the C3H2+O(3P) reaction was expected to be rapid. So, the C3H2+O(3P) reaction may be an efficient strategy for producing C2H using cyclopropenylidene in atmosphere. The present results can lead us to understand deeply the mechanism of the title reaction.
Chinese Journal of Chemistry – Wiley
Published: Jan 1, 2009
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