Catalytic Effect of Electric Fields on the Kemp Elimination Reactions with neutral bases.,ChemPhysChem

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Catalytic Effect of Electric Fields on the Kemp Elimination Reactions with neutral bases.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-09-11 , DOI: 10.1002/cphc.202000667
Carles Acosta-Silva _{1,

2} , Joan Bertran ₃ , Vicenç Branchadell ₃ , Antoni Oliva ₃

Affiliation

The effect of solvent reaction fields and oriented electric fields on the Kemp elimination reaction between methylamine or imidazole and 5‐nitrobenzisoxazole has been theoretically studied. The Kemp reaction is the most widely used for the design of new enzymes. Our results, using the SMD continuous model for solvents, are in quite good agreement with the experimental fact that the rate of the analogous reaction with butylamine is one order of magnitude smaller in water than in acetonitrile. In the case of external electric fields, our results show that they can increase or decrease the energy barrier depending on the magnitude and orientation of the field. A duly oriented electric field may have a notable catalytic effect on the reaction. So, external electric fields and reaction fields due to the medium can contribute to the design of new enzymes. Several factors that must be taken into account to increase the catalytic effect are discussed.

中文翻译：

电场对中性碱消除Kemp反应的催化作用。

从理论上研究了溶剂反应场和取向电场对甲胺或咪唑与5-硝基苯并恶唑的肯普消除反应的影响。Kemp反应是最广泛用于设计新酶的反应。使用溶剂的SMD连续模型，我们的结果与实验事实非常吻合，即与丁胺的类似反应速率在水中比乙腈小一个数量级。在外部电场的情况下，我们的结果表明，它们可以根据电场的大小和方向来增加或减小能垒。适当定向的电场可能会对反应产生明显的催化作用。所以，介质引起的外部电场和反应场可有助于新酶的设计。讨论了增加催化效果必须考虑的几个因素。

更新日期：2020-11-18

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