QSPR Studies on lgK_(ow) and lgK_(oc) of Fluorobenzenes and Property Parameters Based on HF and DFT Calculations  

作　　者：ZHANG Xing-Chuan YU Jing WANG Zun-Yao LIU Hong-Xia 

机构地区：[1]College of Biological and Chemical Engineering, Jiaxing University, Zhejiang 314001, China [2]Department of Material and Chemical Engineering,Guilin Institute of Technology, Guilin, Guangxi 541004, China

出　　处：《Chinese Journal of Structural Chemistry》2006年第7期823-829,共7页结构化学（英文）

基　　金：Project supported by the Chinese Postdoctoral Science Foundation (No. 2003033486) and the National Natural Science Foundation of China (20477018)

摘　　要：Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based on the experimental data of n-octanol/water partition coefficient （lgKow）, a three-parameter （dipole moments （μ）, zero point energy （ZPE） and free energy （G°）） quantitative correlation equation that can predict IgKow was developed using structural and thermodynamic parameters as theoretical descriptors. Similarly, based on experimental data of soil organic carbon sorption coefficient （lgKoc）, the other three-parameter （the most negative atomic net charge of molecule （q^-）, dipole moments （μ） and molecular volume （Vi）） quantitative correlation equation that can predict lgKoc was given. Quantitative correlation equations based on B3LYP/6- 311 G^＊＊ calculation were validated by VIF （variance inflation factors） and t-test and used to predict IgKow and lgKoc of a series of compounds. The result showed that the correlation and prediction ability of lgKoc equations based on three levels of HF/STO-3G, B3LYP/6-31 G^＊ and B3LYP/6- 311G^＊＊ are all more advantageous than those based on AMI.Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based on the experimental data of n-octanol/water partition coefficient （lgKow）, a three-parameter （dipole moments （μ）, zero point energy （ZPE） and free energy （G°）） quantitative correlation equation that can predict IgKow was developed using structural and thermodynamic parameters as theoretical descriptors. Similarly, based on experimental data of soil organic carbon sorption coefficient （lgKoc）, the other three-parameter （the most negative atomic net charge of molecule （q^-）, dipole moments （μ） and molecular volume （Vi）） quantitative correlation equation that can predict lgKoc was given. Quantitative correlation equations based on B3LYP/6- 311 G^＊＊ calculation were validated by VIF （variance inflation factors） and t-test and used to predict IgKow and lgKoc of a series of compounds. The result showed that the correlation and prediction ability of lgKoc equations based on three levels of HF/STO-3G, B3LYP/6-31 G^＊ and B3LYP/6- 311G^＊＊ are all more advantageous than those based on AMI.

关 键 词：FLUOROBENZENE linear solvation energy theory HARTREE-FOCK density functional theory QSPR n-octanol/water partition coefficient （lgKow） soil organic carbon sorption coefficient （lgKoc） 

分 类 号：O[理学]