Roaming radical pathways for the decomposition of alkanes.
Journal Article
·
· Journal of Physical Chemistry Letters
- Chemical Sciences and Engineering Division
CASPT2 calculations predict the existence of roaming radical pathways for the decomposition of propane, n-butane, isobutane and neopentane. The roaming radical paths lead to the formation of an alkane and an alkene instead of the expected radical products. The predicted barriers for the roaming radical paths lie {approx}1 kcal/mol below the corresponding radical asymptotes.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- SC OFFICE OF BASIC ENERGY SCIENCES
- DOE Contract Number:
- DE-AC02-06CH11357
- OSTI ID:
- 1051220
- Report Number(s):
- ANL/CSE/JA-67694; TRN: US201218%%1322
- Journal Information:
- Journal of Physical Chemistry Letters, Vol. 1, Issue 20; ISSN 1948-7185
- Country of Publication:
- United States
- Language:
- ENGLISH
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