分析化学2011，Vol.39Issue(2)：257-260,4.DOI:10.3724/SP.J.1096.2011.00257
基于电负性的构象依赖手性指数及其应用
Conformation-Dependent Chirality Code Based on Electronegativity and its Applications
摘要
Abstract
Conformation-Dependent Chirality Code that includes information of 3D molecular structures and atomic properties, and can be used to distinguish enantiomers, even if chirality does not result from chiral centers, this is named as a general chiral description of molecules. In this article the conformation-dependent chirality code was implemented by the sum of π and a residual electronegativity as atomic properties and applied to a dataset of 80 chiral secondary alcohols esterified with (R)MTPA and the corresponding 1H NMR chemical shifts. For the training sets composed of 60 chiral secondary alcohols, 96.7％ correct recognitions were obtained and the entire test set of 20 objects were correctly predicted, and 91.3％ objects were correctly predicted for cross-validation of the whole dataset.关键词
构象依赖手性指数/电负性/仲醇/核磁共振/化学位移Key words
Conformation-dependent chirality code/ Electronegativity/ Secondary alcohol/ 1 H nuclear magnetic resonance/ Chemical shift引用本文复制引用
张庆友,李静亚,Aires-de-Sousa Jo(a)o,许禄,冷吉燕..基于电负性的构象依赖手性指数及其应用[J].分析化学,2011,39(2):257-260,4.基金项目
本文系国家自然科学基金(No.20875022)及教育部留学回国人员科研启动基金资助项目 （No.20875022）
