Correlation of Quantitative Structure and Inhibition Phytotoxicity for Aromatic Compounds Using Ab I

• 作 者: DAI Yong Wang Zun-Yao QIAO Xu
• 机 构: Department of Chemical Engineering,College of Chemistry and Chemical Engineering,College of Biologic
• 出 处: 结构化学
• 发表日期: 2004年期
• 关键词: aromatic compounds inhibition phytotoxicity linear solvation energy theory ab in

29 aromatic compounds were computed at the HF/6-31G* level. Based on linear solvation energy theory firstly, the parameters of molecular structure were taken as theoretical descriptors, and the corresponding linear solvation energy relationship (LSER) (r2 = 0.8993, q2= 0.8559) between the structural parameters and inhibition phytotoxicity to the seed germination rate of cucumis (-lgGC50) was thus obtained. Then the parameters of molecular structure and thermodynamics were taken as theoretical descriptors, and as a result the other corresponding correlation equation (r2 = 0.9268, q2= 0.8960) relating to -lgGC50 was achieved. The two equations obtained in this work by HF/6-31 G* are both more advantageous than that from AM1.