An ab initio study of the structure of the 2-chloroethyl radical |
| |
| Authors: | A.C. Hopkinson M.H. Lien I.G. Csizmadia |
| |
| Affiliation: | Department of Chemistry, York University, Downsview, Ontario, Canada;Lash Miller Chemical Laboratories, University of Toronto, Toronto, Ontario, Canada |
| |
| Abstract: | Minimal and split-valence shell basis set calculations, both with and without d orbitais, predict the radical centre to be pyramidal, with the planar radical only 0.3 kcal mol?1 higher. The barrier to internal rotation is 2 kcal mol?1. There is no evidence of bridging from chlorine. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
