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NBO analysis of the torquoselectivity of the electrocyclic reactions of mono-substituted cyclobutenes

机译:NBO分析单取代环丁烯电环反应的扭转选择性

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摘要

Conrotatory ring opening of cyclobutene, 3-methoxycyclobutene, and 3-formylcyclobutene has been studied with the density functional theory. The stereoselectivity of these reactions has been elucidated on the basis of the natural bond orbital analysis and correlation diagrams. Hyperconjugative interactions substituent-cyclobutene occurring at the transition state seem to be responsible of these reactions' torquoselectivity.
机译:利用密度泛函理论研究了环丁烯,3-甲氧基环丁烯和3-甲酰基环丁烯的旋转开环。在自然键轨道分析和相关图的基础上阐明了这些反应的立体选择性。在过渡态时发生的超共轭相互作用取代基-环丁烯似乎是这些反应的扭转选择性的原因。

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