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• W2000385037 abstract "Reaction pathways for the hydrogen atom plus cyclopropane (cyc-C3H6) reaction are studied using an extrapolated coupled-cluster/complete basis set (CBS) method based on the cc-pVDZ, cc-pVTZ, and cc-pVQZ basis sets. For this activated reaction, results reveal two reaction mechanisms, a direct H-abstraction and a H-addition/ring-opening. The hydrogen-abstraction reaction yields the H2 and cyclopropyl (cyc-C3H5) radical products. The vibrationally adiabatic ground-state (VAG) barrier height is predicted to be 13.03 kcal/mol. The isomerization barrier height from the product cyclopropyl to allyl radical is 21.98 kcal/mol via a cyc-C3H5 ring-opening process. In addition, the H-addition and ring-opening mechanism will lead to an n-C3H7 radical, which can result in a variety of products such as CH3 + C2H4, H + CH3CHCH2, and H2 + C3H5, etc. The VAG barrier height of the H-addition reaction is 16.49 kcal/mol, which is slightly higher than that of the direct H-abstraction reaction. Although the H + cyc-C3H6 → CH4 + CH2CH reaction is exoergic by 11.90 kcal/mol, this reaction is unlikely due to a high barrier of 43.05 kcal/mol along the minimum energy path." @default.
• W2000385037 created "2016-06-24" @default.
• W2000385037 creator A5075740866 @default.
• W2000385037 creator A5039701460 @default.
• W2000385037 date "2004-11-12" @default.
• W2000385037 modified "2023-09-23" @default.
• W2000385037 title "Exploring the Multiple Reaction Pathways for the H + cyc-C₃H₆ Reaction" @default.
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• W2000385037 doi "https://doi.org/10.1021/jp0458194" @default.
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