光谱法鉴定手性化合物的绝对构型.pdf

大学化学(Daxue Huaxue) November Univ. Chem. 2016, 31 (11), 37－44 37 ∙知识介绍∙ doi: 10.3866/PKU.DXHX201603022 光谱法鉴定手性化合物的绝对构型 ——从仪器表征到理论计算 王 娟1 杨笑迪2,* 1 2 ( 复旦大学化学系，上海200433 ；复旦大学先进材料实验室，上海200438) 摘要：手性化合物的结构确定，尤其是新型手性化合物的绝对构型测定一直是不对称研究的重要工作。 除单晶测试外，光谱学方法近年来被广泛应用于手性分子结构鉴定，主要包括电子和振动圆二色谱、旋 光光谱、旋光拉曼谱等。本文对上述测试方法的原理、应用范围和相关理论计算方法做了介绍。把谱学 测试与理论计算相结合，将成为手性分子结构鉴定的重要发展方向。 关键词：绝对构型；理论与计算化学；电子圆二色谱；振动圆二色谱；旋光光谱 中图分类号：G64 ；O6 Determination of Absolute Configuration of Chiral Compounds Based on Chiroptical Spectroscopic Methods: From Instrument Characterization to Computational Chemistry WANG Juan1 YANG Xiao-Di2,* 1 ( Department of Chemistry, Fudan University, Shanghai 200433, P. R. China; 2Laboratory of Advanced Materials, Fudan University, Shanghai 200438, P. R. China) Abstract: The determination of the absolute configuration (AC) of chiral compounds, especially the new chiral compounds, is one of the difficulties of the structure determination. The most widely used AC determination chiroptical spectroscopic methods include electronic and vibrational circular dichroism, optical rotatory dispersion, Raman optical activity etc. This mini review summarizes the main test principles, applications and corresponding theoretical calculation methods. With the developments of theoretical chemistry, the AC determination through instrumental characterization technique coupled with quantum chemical calculation, is envisaged to