【摘要】 应用密度泛函方法(DFT)在B3LYP/6-311G**水平上全优化计算酚类化合物的量子化学参数,结合疏水性参数logP、温度T与酚类化合物在树脂XAD-4上的Frendlich等温吸附方程常数进行定量构效关系研究(QSPR).经逐步回归筛选变量后,所建多元线性回归方程的复相关系数R2及去一法(LOO)交互检验复相关系数RCV2分别为0.946和0.905,用预测集样本进行了外部预测,所得外部预测集交互检验系数Qext2为0.959.模型结果表明,有机酚在XAD-4上的吸附性能主要与有机酚的疏水性、温度和最负的原子净电荷有关,模型预测值与实测值接近,说明逐步回归得到的模型较为合理,能有效地预测有机酚类化合物在XAD-4上的吸附行为.更多还原

【Abstract】 DFT-B3LYP method with the basis set 6-311G** was employed to calculate the molecular geometricand electronic structures of phenolic compounds.The adsorption of phenolic compounds on the XAD-4 alongwith the above descriptors and hydrophobic features(logP),temperature(T) was used to establish the quanti-tative structure-property relationship.The variables were reduced using stepwise multiple regression method,and the statistical results indicated that the double correlation coefficient in the multiple linear regression andcross validation using leave-one-out were 0.946 and 0.905,respectively.To validate the predictive power of re-sulting model,external validation were performed with Qext2 values of 0.959.The model suggests that tempera-ture,hydrophobic,and the most negative atomic net charge of molecule are dominant factors in gonerning theadsorption capacity of phenolic compounds on XAD-4 resin.The consistency between observed and predictedvalues indicates that the developed model can be used for estimating adsorption of phenolic compounds onXAD-4.更多还原