Using DFT method, 10 sulfonylurea herbicides were computed at the B3LYP/6- 31G＊ level. Based on linear solvation energy theory, the corresponding linear solvation energy relationship （LSER） equation （R2 -- 0.759）...Using DFT method, 10 sulfonylurea herbicides were computed at the B3LYP/6- 31G＊ level. Based on linear solvation energy theory, the corresponding linear solvation energy relationship （LSER） equation （R2 -- 0.759） to the half-life time （T1/2） of biodegradation was obtained with the structural and thermodynamic parameters as theoretical descriptors. Furthermore, CoMSIA method was also applied to establish 3D models which reveal the fields influencing these properties. The relationship between the properties and the structure was obtained. And the related coefficient of the model is 0.952. Results showed the electronic property is important to affect the biodegradation of these compounds by analysis of the 2D and 3D models.展开更多
文摘Using DFT method, 10 sulfonylurea herbicides were computed at the B3LYP/6- 31G＊ level. Based on linear solvation energy theory, the corresponding linear solvation energy relationship （LSER） equation （R2 -- 0.759） to the half-life time （T1/2） of biodegradation was obtained with the structural and thermodynamic parameters as theoretical descriptors. Furthermore, CoMSIA method was also applied to establish 3D models which reveal the fields influencing these properties. The relationship between the properties and the structure was obtained. And the related coefficient of the model is 0.952. Results showed the electronic property is important to affect the biodegradation of these compounds by analysis of the 2D and 3D models.
