双模态三环过渡态和对映选择性的动态控制。
Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity.
机构信息
State Key Laboratory of Elemento-Organic Chemistry, College of Chemistry , Nankai University , Tianjin 300071 , China.
Department of Chemistry and Biochemistry , University of California, Los Angeles , Los Angeles , California 90095 , United States.
出版信息
J Am Chem Soc. 2019 Jan 23;141(3):1217-1221. doi: 10.1021/jacs.8b12674. Epub 2019 Jan 14.
We report an ambimodal trispericyclic transition state leading to [6+4]-, [4+6]-, and [8+2]-cycloadducts in the reactions of 8,8-disubstituted heptafulvenes with 6,6-dimethylfulvene. The potential energy surfaces for these reactions were explored with ωB97X-D density functional theory. Quasi-classical direct molecular dynamics simulations gave information on the ratios of products expected in these reactions.
我们报道了一种双模态三环过渡态，该过渡态导致 8,8-取代的庚三烯与 6,6-二甲基富烯反应生成[6+4]-、[4+6]-和[8+2]-环加成产物。这些反应的势能面用 ωB97X-D 密度泛函理论进行了探索。准经典直接分子动力学模拟提供了这些反应中预期产物比例的信息。
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