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采用 Ｐ Ｍ３ 方法对灭草烟分子的４ 种构象进行了量子化学计算， 进一步证实了模板分子构象的正确性；计算了１９ 种５取代咪唑啉酮化合物的原子净电荷、前线分子轨道能级分布， 讨论了它们可能的活性部位， 为咪唑啉酮类除草剂的合理设计提供了良好的理论基础。
Quantum chemical calculations were carried out on four conformations of imazapyr by the P M3 method, which further confirmed the correctness of the molecular conformation of the template. The net atomic charge of 19 5-substituted imidazolidinone compounds, the frontier molecular orbital energy level Distribution, discussed their possible active sites, provided a good theoretical basis for rational design of imidazolinone herbicides.