通过振动圆二色性直接探测咪唑啉的外消旋化：动力学和机理。
Directly probing the racemization of imidazolines by vibrational circular dichroism: kinetics and mechanism.
机构信息
Department of Chemical Development, Boehringer Ingelheim Pharmaceuticals, Inc., Ridgefield, Connecticut 06877, USA.
出版信息
Org Lett. 2010 Jun 18;12(12):2782-5. doi: 10.1021/ol100734t.
The first report of monitoring the kinetics of racemization in solution by online vibrational circular dichroism (VCD), chemometrics, and density functional theory (DFT) calculations is presented. The activation energy for the racemization of an imidazoline based on the experimental VCD was determined, and the detailed mechanism of the process utilizing DFT calculations was elucidated. This study demonstrates the utility of VCD for the determination of reaction mechanisms in asymmetric transformations.
本文首次报道了通过在线振动圆二色性（VCD）、化学计量学和密度泛函理论（DFT）计算监测溶液中外消旋化动力学的研究。通过实验 VCD 确定了基于咪唑啉的外消旋化的活化能，并利用 DFT 计算阐明了该过程的详细机理。该研究证明了 VCD 在确定不对称转化反应机制中的实用性。
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