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均三氮苯类除草剂是世界上广泛使用的一类旱田除草剂,本文采用Gaussian98中AM1法对10种均三氮苯类除草剂进行结构优化,结合Hyperchem7．0计算得到8种参数,应用SPSS11．0中的逐步回归方法探寻化合物参数与其除草活性的关系, 从电子结构和立体构型上探讨此类化合物的结构与活性的关系,从而为该类化合物的活性预测研究提供参考。结果表明:在所构建的均三氮苯类化合物定量结构一活性(QSAR)模型中,分子偶极矩(μ)是影响该类除草剂活性的重要因素,疏水性参数 (LOGP)、最高占据轨道与最低空轨道能级差(△E)、均三氮苯环上的电荷密度(Qr)对活性也具有一定的影响,该模型的Radj 2为 0．999,残差呈正态分布。此模型对均三氮苯类除草剂的活性具有一定的预测能力。
All the triazine-based herbicides are a kind of field herbicides widely used in the world. In this paper, 10 kinds of triazine-based herbicides were optimized by AM1 in Gaussian98, and 8 parameters were calculated by Hyperchem7.0. SPSS11.0 step by step regression method to explore the relationship between the compound parameters and its herbicidal activity, from the electronic structure and configuration to explore the relationship between the structure and activity of these compounds, and thus provide a reference for the activity prediction of these compounds. The results showed that the molecular dipole moment (μ) was an important factor influencing the activity of these herbicides in the QSAR model. The parameters of hydrophobicity (LOGP), the highest occupancy The difference in energy levels between the orbit and the lowest empty orbit (△ E) and the charge density (Qr) on the mesotriazoles also have some effects on the activity. The Radj 2 of this model is 0.999 and the residuals are normally distributed. This model has a certain ability to predict the activity of all-triazine-based herbicides.