✦ LIBER ✦
Minimum-energy reaction path extended-BEBO study of (1,2)-hydrogen migration in trimethylene biradical
✍ Scribed by L. Valko; P. Šimon; N. Van Cuong
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 367 KB
- Volume
- 146
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The BEBO method has been extended to the calculation of the activation energy of the trimethylene biradical isomerization. The energy of the three-membered cyclic activated complex comprises three contributions, i.e. the energy change in formation of the transition state, the deformation energy, and the triplet repulsion energy -the dominant component of the potential barrier. The agreement between the calculated and the experimental activation energy is excellent.