Theoretical study of electrophilic addition: O(3P)+C2H4
โ Scribed by Dupuis, M.
- Book ID
- 121703882
- Publisher
- American Institute of Physics
- Year
- 1982
- Tongue
- English
- Weight
- 583 KB
- Volume
- 76
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.442748
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๐ SIMILAR VOLUMES
The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.
Six stable isomers and two transition structures were characterized on the C3H,0+' potential energy surface using the G2 procedure. Heat capacity corrections were made to allow the direct calculation of heats of formation at 1298 K. The most stable isomer is the methylketene radical cation (1, AH, 2