An alternate energy‐conserved pathway for the Morita–Baylis–Hillman reaction,Journal of Physical Organic Chemistry

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An alternate energy‐conserved pathway for the Morita–Baylis–Hillman reaction
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2020-10-22 , DOI: 10.1002/poc.4149
Veejendra K. Yadav ₁

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An new overall lower energy pathway for the amine‐catalyzed Morita–Baylis–Hillman reaction is proposed from computations at the M06‐2X/6‐311++G(d,p) level of theory. The pathway involves proton‐transfer from the ammonium ion to the alkoxide formed from the aldol reaction through a seven‐membered ring transition state structure followed by highly exothermic Hofmann elimination through a five‐membered ring transition state structure to form the product and also release the catalyst to carry on with the process all over again.

中文翻译：

Morita–Baylis–Hillman反应的另一种节能途径

在理论上以M06-2X / 6-311 ++ G（d，p）的计算结果，提出了胺催化的Morita-Baylis-Hillman反应的新的总体低能途径。该途径涉及质子从铵离子通过七元环过渡态结构从羟醛转移到醇醛形成的醇盐，然后通过五元环过渡态结构高度放热的霍夫曼消除反应形成产物并释放出催化剂重新进行整个过程。

更新日期：2020-10-22

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