Quantum Chemistry Investigation into the Distribution Properties of 2-Formamido-phenylacrylates in n-Octanol/Water System  

作　　者：赵惠明 张幸川 余菁 王遵尧 

机构地区：[1]School of Biological and Chemical Engineering, Jiaxing University

出　　处：《Chinese Journal of Structural Chemistry》2006年第3期265-270,共6页结构化学（英文）

基　　金：This work was supported by the Postdoctoral Science Foundation of China (No. 2003033486) and National Science Foundation of China (No. 20177008)

摘　　要：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.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.

关 键 词：2-formamido-phenylacrylates linear solvation energy theory HARTREE-FOCK DFT method QSAR distribution properties 

分 类 号：O621.25[理学—有机化学]