Jabbari Arash, Sorensen Erik J, Houk K N
Department of Chemistry and Biochemistry, University of California, Los Angeles, 90095-1569, USA.
Org Lett. 2006 Jul 6;8(14):3105-7. doi: 10.1021/ol0612049.
[reaction: see text] Density functional theory studies of intramolecular retro-ene reactions of allyldiazenes show that the reaction is a concerted process involving a six-center cyclic transition state. The activation barriers for deazetization for X = H, Me, F, Cl, and Br (3a-e) are 2.4, 40.2, 22.3, 9.3, and 8.8 kcal/mol, respectively.
[反应：见正文] 烯丙基重氮化合物分子内逆烯反应的密度泛函理论研究表明，该反应是一个涉及六中心环状过渡态的协同过程。对于X = H、Me、F、Cl和Br（3a - e）的脱氮反应，活化能垒分别为2.4、40.2、22.3、9.3和8.8千卡/摩尔。
