Nonempirical calculations of the reaction surface for the addition of the amino radical to ethylene
โ Scribed by Shih, Shingkuo; Buenker, Robert J.; Peyerimhoff, Sigrid D.; Michejda, Christopher J.
- Book ID
- 127354680
- Publisher
- American Chemical Society
- Year
- 1972
- Tongue
- English
- Weight
- 970 KB
- Volume
- 94
- Category
- Article
- ISSN
- 0002-7863
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๐ SIMILAR VOLUMES
UMNDO reaction path calculations for trapping of the ethylene-cation radical with ground state oxygen suggest that formation of a dioxetane radical cation proceeds through the intermediacy of a peroxycation radical. The predicted enthalpy of activation (Aโฌโฌ% = 13.8 kcal/mol) is consistent with rapid
4b~~oorb~~calcuLuonsonrhe~dlUonof~ound(?-~)stnreCHto~oundsrateC=H~ hasebeen cz.?edaufwzLhm the unrestricted Hartree-Fock framework (m&m al STO4G basis set) 4nalysls of the potential energy hypersurfxes shows that the as) mmetnc reaction path has no actwatlon energy while the symmetnc, least motion a