Ab Initio Calculations for Hydrocarbons: Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions
✍ Scribed by Saeys, Mark; Reyniers, Marie-Françoise; Marin, Guy B.; Van Speybroeck, Veronique; Waroquier, Michel
- Book ID
- 111960058
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 283 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
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## Abstract Ab initio molecular orbital calculations have been performed on the transition state for the addition of methyl radical to twelve vinyl monomers using the SV 3–21G basis set. A linear relationship has been found between the calculated energies of activation and previously calculated ene