Abstract
We report preliminary combined experimental/theoretical results on O(3P)+1-butene reaction dynamics with focus on atomic hydrogen displacement and molecular hydrogen elimination channels. Dynamics and relative yield of the ethylvinoxy+H and ethylketene+H2 product channels are characterized in crossed beam experiments. Stationary points and energetics of triplet/singlet C4H8O potential energy surfaces (PESs) are calculated at CCSD(T)/CBS and CASPT2 level. O(3P) attack occurs on both unsaturated C-atoms with preference for the less substituted one leading, among other products, to C2H5CHCHO+H via an exit barrier on the triplet PES, and to C2H5CHCO+H2 via a very high exit barrier on the singlet PES following intersystem crossing.
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