卤代苯甲醚蒸汽压的定量结构-性质关系研究

Quantitative Structure-Property Relationship Study for Vapor Pressures of Halogenated Methyl-Phenyl Ethers

采用密度泛函理论(DFT)方法,在B3LYP/6-31G*水平对134个卤代苯甲醚化合物的分子几何结构进行了全优化计算.基于计算得到的分子结构参数,运用多元逐步回归技术建立了卤代苯甲醚化合物蒸汽压的定量结构-性质关系模型,其相关系数为0.968,标准误差为0.258.采用留一的交叉验证和外部验证法对模型进行了验证.结果表明,所建立模型具有较好的预测能力和稳定性.经比较,所建立模型的预测能力优于采用Hartree-Fock(HF)法所得模型.

Molecular geometries of 134 halogenated methyl-pheny1 ethers were fully optimized by using density functional theory（DFT） at the B3LYP/6-31G＊ level.The obtained structural parameters were used to establish quantitative structure-property relationship（QSPR）model for liquid vapor pressures of halogenated methy1-pheny1 ethers by stepwise multiple regression method.The correlation coefficient and standard error are 0.968 and 0.258 respectively.The high predictive ability and good stability of the obtained model was validated by the leave-one-out（LOO） cross-validation and external validation approaches.By comparison,the predictive ability of the proposed model is better than that obtained using Hartree-Fock method.