Mechanistic study of the unimolecular decomposition of 1,2-dioxetanedione
✍ Scribed by Pinto da Silva, Luís; Esteves da Silva, Joaquim C. G.
- Book ID
- 120500170
- Publisher
- John Wiley and Sons
- Year
- 2013
- Tongue
- English
- Weight
- 614 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0894-3230
- DOI
- 10.1002/poc.3149
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A srudy has been made of the unimolecular decomposition of the vibrationally excited molecule CFZDCFHz\*, formed from the combination of CFzD and CFH? radicals. The a,B-elirnination channels lead to the products cisand trans-CFDCFH and CFzCHz and H(D)F. The a,a-elimination channel produces cisand tr
## Abstract The potential energy surface for the unimolecular decomposition of thiophenol (C~6~H~5~SH) is mapped out at two theoretical levels; BB1K/GTlarge and QCISD(T)/6‐311+G(2d,p)//MP2/6‐31G(d,p). Calculated reaction rate constants at the high pressure limit indicate that the major initial chan