西格玛反应
从头算
重排
计算化学
化学
对称(几何)
立体化学
数学
有机化学
几何学
作者
David M. Birney,Xiaolian Xu,Sihyun Ham
标识
DOI:10.1002/(sici)1521-3773(19990115)38:1/2<189::aid-anie189>3.0.co;2-v
摘要
Allowed by orbital symmetry rules, the [3,5] sigmatropic ester rearrangement of ester 1 even has a lower barrier than a competing [3,3] rearrangement, according to ab initio calculations. This surprising result is a consequence of the lack of orbital overlap in the pseudopericyclic transition state.
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