An extensive methodological theoretical study of the kinetics of the benzylperoxy radical isomerization
✍ Scribed by Sébastien Canneaux; Catherine Hammaecher; Marc Ribaucour
- Book ID
- 119221160
- Publisher
- Elsevier
- Year
- 2012
- Tongue
- English
- Weight
- 358 KB
- Volume
- 1002
- Category
- Article
- ISSN
- 2210-271X
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📜 SIMILAR VOLUMES
## Abstract This theoretical study was held with purpose to explore fragmentation and isomerization pathways of ethyltoluene radical cation. B3LYP level of theory with 6‐31G(d) and 6‐311++G(df,p) basis sets was used to calculate potential energy surface of __o__‐, __m__‐, and __p__‐isomers. Single‐
Hartree-Fock and many-body perturbation theoretical calculations are used to determine the geometries and energies of NCCN (l), CNCN (2), and CNNC (3) as well as the transition state structures for interconversion among these three isomeric species. It is found that there is a reaction path with a r