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In this paper, n-octanol/water partition coefficients (lgKow) of 15 fluorobenzene derivatives at 25 ℃ were determined with shake-flask method. Molecular structures of 19 fluorobenzene derivatives were fully optimized with B3LYP method of density functional theory (DFT) on the 6-311G** basis set. The obtained structural parameters and thermodynamic parameters were taken as theoretical descriptors with SPSS 12.0 for windows program so as to obtain the predicted correlation model of lgKow. Its correlation coefficient R2 is 0.966, and the model was verified with variance inflation factor (VIF) and t value so that the cross-validation coefficient (q2) was obtained as 0.931. In addition, the four homogeneous compounds were predicted.
Molecular structures of 19 fluorobenzene derivatives were fully optimized with B3LYP method of density functional theory (DFT) on the 6-311G ** basis set. The resulting structural parameters and thermodynamic parameters were taken as theoretical descriptors with SPSS 12.0 for windows program so as to obtain the predicted correlation model of lgKow. Its correlation coefficient R2 is 0.966, and the model was verified with variance inflation factor (VIF) and t value so that the cross-validation coefficient (q2) was obtained as 0.931. In addition, the four homogeneous compounds were predicted.