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- W3146875771 abstract "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." @default.
- W3146875771 created "2021-04-13" @default.
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- W3146875771 date "2005-01-01" @default.
- W3146875771 modified "2023-09-25" @default.
- W3146875771 title "Correlation of Quantitative Structure and Inhibition Phytotoxicity for Aromatic Compounds Using Ab Initio Method" @default.
- W3146875771 hasPublicationYear "2005" @default.
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