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通过计算机辅助方法对1 3 CNMR化学位移进行预测 .这个方法包括分子拓扑指数和几何参数特征值的计算及对所选特征进行的变量压缩 ,并对所选共振碳的化学位移与其提取的特征进行多元回归分析 ,从而得出其相关数学模型 .本文预测了环己烷中 45个仲碳原子的1 3 C化学位移 ,其标准误差约为 1 .4ppm .
The chemical shifts of 1 3 CNMR are predicted by computer-aided methods, which include the calculation of the eigenvalues of molecular topological indices and geometrical parameters and the compression of variables for the selected features, and the chemical shifts of the selected resonance carbons and their extracted features Multivariate regression analysis to derive its related mathematical model.This paper predicts the chemical shifts of 1 3 C of 45 secondary carbon atoms in cyclohexane with a standard error of about 1.4 ppm.