Model Building Using Linear Free Energy Relationship Parameters–Eliminating Calibration Curves for Optical Analysis of Enantiomeric Excess

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• 作者：Chung-Yon Lin ; Stephanie Lim ; Eric V. Anslyn
• 刊名：Journal of the American Chemical Society
• 出版年：2016
• 出版时间：July 6, 2016
• 年：2016
• 卷：138
• 期：26
• 页码：8045-8047
• 全文大小：256K
• 年卷期：0
• ISSN：1520-5126

文摘

Linear free energy relationship (LFER) parameters are routinely used to parametrize physicochemical effects while investigating reaction mechanisms. In this Communication, we describe an alternate application for LFERs: training sets for model building in an analytical application. In this study, the sterics, quantified by Charton parameters (Δv), of nine secondary chiral alcohol analytes were correlated to the circular dichroism output from a chiral alcohol optical sensor. To test the validity of the model, the correlative linear model was applied to determine the enantiomeric excess of samples of two alcohols without a priori knowledge of a calibration curve. The error in this method was comparable to those of previous experimental methods (<5%).