Molecular property parameters of 16 2-formamido-phenylacryiates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property parameters and dissolvability as theoretical desc...Molecular property parameters of 16 2-formamido-phenylacryiates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property parameters and dissolvability as theoretical descriptors, two quantitative correlation equations that could be used to predict lgKow were developed based on experimental lgKow data of 11 2-formamido-phenylacrylates. A three-parameter correlation equation posing the ability of predicting -lgSw value was computed at B3LYP/6-311G＊＊ level. The -lgSw values of five compounds that we have pre-designed were anticipated with the above equation, upon which lgKow were further calculated. The relativity （r^2≥0.94, q^2〉0.91, SD≤0.083） and prediction ability of obtained correlation equations in this work are more advantageous than those based on solvatochromism parameters.展开更多
基金This work was supported by the Postdoctoral Science Foundation of China (No. 2003033486) and National Science Foundation of China (No. 20177008)
文摘Molecular property parameters of 16 2-formamido-phenylacryiates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property parameters and dissolvability as theoretical descriptors, two quantitative correlation equations that could be used to predict lgKow were developed based on experimental lgKow data of 11 2-formamido-phenylacrylates. A three-parameter correlation equation posing the ability of predicting -lgSw value was computed at B3LYP/6-311G＊＊ level. The -lgSw values of five compounds that we have pre-designed were anticipated with the above equation, upon which lgKow were further calculated. The relativity （r^2≥0.94, q^2〉0.91, SD≤0.083） and prediction ability of obtained correlation equations in this work are more advantageous than those based on solvatochromism parameters.
