【摘要】 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。更多还原

【Abstract】 Four conformations of imazapyr molecule are calculated by quantum chemistry PM3 method,from which the conformation of the model molecule are confirmed.The active sites in 19 kinds of 5\|suBSTituted imidazolinones are discussed based on the results of electronic structure and correlative analysis,which may be applied in the molecular design for the new and more potential herbicides.更多还原