Back to Search
Start Over
Elucidation of structure–reactivity relationships in hindered phenols via quantum chemistry and transition state theory
- Source :
-
Chemical Engineering Science . Sep2007, Vol. 62 Issue 18-20, p5232-5239. 8p. - Publication Year :
- 2007
-
Abstract
- Quantum chemistry and transition state theory were used to study 10 different radical reactions of peroxy radicals abstracting the phenolic hydrogen of several antioxidants. The B3LYP functional with a 6-31G(d) basis set was used to characterize transition states with as many as 20 heavy atoms. The impact of quantum tunneling was investigated for a representative reaction, and it was shown that the Wigner correction provides a good approximation to more advanced semi-classical transmission coefficients. A kinetic correlation was developed that is suitable for use in kinetic modeling, allowing antioxidant chemistry to be included in large mechanistic models of hydrocarbon oxidation. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 00092509
- Volume :
- 62
- Issue :
- 18-20
- Database :
- Academic Search Index
- Journal :
- Chemical Engineering Science
- Publication Type :
- Academic Journal
- Accession number :
- 26341774
- Full Text :
- https://doi.org/10.1016/j.ces.2006.12.080