Correlation of quantitative structure and inhibition phytotoxicity for aromatic compounds using ab initio method

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/6-31G* are both more advantageous than that from AM1.