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
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摘要: 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Abstract: 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 ob...
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