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Spectroscopic and computational evidence for the concerted mechanism of the Wagner‐Jauregg reaction
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2020-09-22 , DOI: 10.1002/poc.4140
Samuel S. Tartakoff 1 , Abigail A. Enders 2 , Wenyao Zhang 3 , Adam D. Hill 1
Affiliation  

The Wagner‐Jauregg reaction, despite its potential utility, has remained largely unexplored since its discovery in 1930. Utilizing density functional theory (DFT) calculations and experimental 1H nuclear magnetic resonance (NMR) kinetics data to generate a Hammett plot, the reaction is shown to proceed via a highly asynchronous, concerted mechanism, analogous to the Diels–Alder reaction. Our development of milder, more reliable reaction conditions for the Wagner‐Jauregg reaction will facilitate the synthesis of novel, structurally complex, polycyclic molecules.

中文翻译:

Wagner-Jauregg反应协调机制的光谱学和计算证据

Wagner-Jauregg反应自1930年被发现以来,尽管具有潜在的用途,但在很大程度上尚未得到探索。利用密度泛函理论(DFT)计算和实验1 H核磁共振(NMR)动力学数据来生成哈米特图,该反应是证明是通过高度异步,协调的机制进行的,类似于Diels-Alder反应。我们为Wagner-Jauregg反应开发了更温和,更可靠的反应条件,将有助于合成结构复杂的新型多环分子。
更新日期:2020-09-22
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