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Chemical Sciences Division
Jamal, A.; Mebel, A.M.|
An ab initio/RRKM study of the reaction mechanism and product branching ratios of the reactions of ethynyl radical with allene and methylacetylene
Phys. Chem. Chem. Phys.
2606 - 2618
CH2=C=CH2 + ·C2H → C2H2 + CH2C≡CH
no rate data available
Data too complex to abstract
Quantum chemical calculations were performed to investigate the reaction mechanism of ethynyl radical with allene and methylacetylene. Product channels were analyzed. RRKM calculations of energy-dependent reaction rate constants and product branching ratios under single-collision conditions were performed. No thermal rate constants were calculated.
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