Institute of Organic Chemistry, University of Würzburg, Würzburg, Germany.
Chirality. 2013 Apr;25(4):243-9. doi: 10.1002/chir.22138.
This article outlines theory and practice of the comparison of calculated and experimental electronic circular dichroism (ECD) curves to determine the absolute configuration of chiral molecules. The focus is on the evaluation of excited-state calculations giving hints at the identification of the correct bandwidth and the application of the so-called "UV shift" as a correction factor. A similarity factor is introduced, which helps to quantify the degree of matching of curves. In addition, a few common errors are described that can be made during the measurements of ECD and UV spectra-and advice is given of how to avoid these mistakes. All equations mentioned in the article are implemented in our SpecDis software, which has been developed to rapidly compare calculated ECD and UV curves with experimental ones, and to produce graphics in publication quality.
本文概述了计算和实验电子圆二色性 (ECD) 曲线比较以确定手性分子绝对构型的理论和实践。重点是评估激发态计算，以确定正确的带宽，并应用所谓的“UV 位移”作为校正因子。引入了相似因子，有助于量化曲线匹配的程度。此外，还描述了在 ECD 和 UV 光谱测量中可能出现的一些常见错误，并提供了如何避免这些错误的建议。本文中提到的所有方程都在我们的 SpecDis 软件中实现，该软件旨在快速比较计算的 ECD 和 UV 曲线与实验曲线，并生成具有出版质量的图形。
