基团贡献法预测离子液体的折射率

Prediction of Refractive Indices of Ionic Liquids by a Group Contribution Method

基于对离子液体折射率的研究,提出了一种基团贡献法来预测不同温度下离子液体的折射率数值。通过文献搜集了115种离子液体,涵盖5类阳离子和26类阴离子,然后使用新的基团划分方法,共得到39种基团。将115种离子液体的1 161个折射率(λ=589 nm)数据点与模型方程回归,得到了各个基团的贡献值,回归的标准方差为0.00897,平均相对偏差为0.452%。为了进一步检验模型的准确性,用其估算未参与回归的2种代表性离子液体:季铵盐和季鏻盐,得到的平均相对偏差分别为0.520%和0.284%,说明使用该基团贡献法来预测不同温度下离子液体的折射率是可靠的。

Based on the study of refractive indices of ionic liquids, a group contribution method is pro- posed to predict the refractive indices of ionic liquids at different temperatures. Refractive indices of 115 ionic liquids（ILs） including 5 kinds of cations and 26 kinds of anions were collected from literature, and 39 groups were obtained by a new group dividing method. The contribution values of 39 groups were ob- tained by regressing 1 161 data of refractive indices（A = 589 nm）. The standard deviation and the average relative deviation the regression are 0. 00897 and 0. 452% , respectively. In order to testify the relia- bility of the model, the proposed model was used to estimate the refractive indices of two ILs which are not involved in the 115 ILs. The average relative deviations of the predictions are 0. 520% and 0. 284% , respectively, which proves the group contribution method for predicting the refractive indices of ionic liquids at different temperatures is reliable.