Mutual Kinetic Resolution of Racemic 3,4‐Dihydro‐3‐methyl‐2H‐[1,4]benzoxazines with Acyl Chlorides of Racemic O‐Phenyllactic Acids and DFT Modelling of Transition States,European Journal of Organic Chemistry

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Mutual Kinetic Resolution of Racemic 3,4‐Dihydro‐3‐methyl‐2H‐[1,4]benzoxazines with Acyl Chlorides of Racemic O‐Phenyllactic Acids and DFT Modelling of Transition States
European Journal of Organic Chemistry ( IF 2.5 ) Pub Date : 2018-08-17 , DOI: 10.1002/ejoc.201800656
Marina A. Korolyova ₁ , Sergey A. Vakarov ₁ , Dmitry N. Kozhevnikov ₁ , Dmitry A. Gruzdev ₁ , Galina L. Levit ₁ , Victor P. Krasnov ₁

Affiliation

The acylative kinetic resolution of 3,4‐dihydro‐3‐methyl‐2H‐[1,4]benzoxazines with racemic 2‐aryloxypropionyl chlorides has been studied experimentally and the geometries of the diastereoisomeric transition states determined by DFT calculations. It has been found that quantum chemical calculations describe well the quantitative dependence of the acylation selectivity on the reagents' structures.

中文翻译：

外消旋的O-苯基乳酸的酰氯与外消旋的3,4-二氢-3-甲基-2H- [1,4]苯并恶嗪的相互动力学拆分和过渡态的DFT建模

实验研究了3,4-二氢-3-甲基-2 H- [1,4]苯并恶嗪与外消旋2-芳氧基丙酰氯的酰基动力学拆分，并通过DFT计算确定了非对映异构过渡态的几何形状。已经发现，量子化学计算很好地描述了酰化选择性对试剂结构的定量依赖性。

更新日期：2018-08-17

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