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The synthesis of pyrrole from C4‐olefinated isoxazole catalyzed by ruthenium: A density functional theory study
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2020-12-22 , DOI: 10.1002/poc.4178 Haibo Liu 1
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2020-12-22 , DOI: 10.1002/poc.4178 Haibo Liu 1
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The mechanisms of ruthenium‐catalyzed synthesis of pyrrole from C4‐olefinated isoxazole were investigated by employing the density functional theory (DFT) calculations. Three main steps are included in this reaction: NO cleavage, 1,5‐cyclization, and H‐transfer steps. The H‐transfer is calculated to be the rate‐determining step with the overall barrier of 19.7 kcal/mol. The role of Cu(OAc)2 employed in this reaction is to supply HOAc molecule, which could reduce the barrier of the rate‐determining step to make the step more feasible.
中文翻译：
钌催化的C4-烯烃化异唑合成吡咯的密度泛函理论研究
通过使用密度泛函理论（DFT）计算，研究了钌催化C4烯丙基异恶唑合成吡咯的机理。该反应包括三个主要步骤：NO裂解，1,5-环化和H-转移步骤。H传递被计算为决定速率的步骤，总势垒为19.7 kcal / mol。该反应中使用的Cu（OAc）2的作用是提供HOAc分子，这可以减少速率确定步骤的障碍，从而使该步骤更可行。
更新日期：2020-12-22
中文翻译：
钌催化的C4-烯烃化异唑合成吡咯的密度泛函理论研究
通过使用密度泛函理论（DFT）计算，研究了钌催化C4烯丙基异恶唑合成吡咯的机理。该反应包括三个主要步骤：NO裂解，1,5-环化和H-转移步骤。H传递被计算为决定速率的步骤，总势垒为19.7 kcal / mol。该反应中使用的Cu（OAc）2的作用是提供HOAc分子，这可以减少速率确定步骤的障碍，从而使该步骤更可行。
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