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。
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.
出处
《计算机与应用化学》
CAS
CSCD
1999年第4期272-274,279,共4页
Computers and Applied Chemistry
基金
天津市教委资助项目
