【摘要】 Δ3 1 ,2 ,4—噻二唑类化合物具有抑制黄瓜霜霉病毒的杀菌活性。本文用半经验PM3方法对 2 5个该类化合物进行了量子化学计算 ,并依据原子的净电荷、前沿轨道能级、轨道主要成分及原子在前沿轨道中所占比重等计算结果和多重回归分析讨论了该类化合物的活性部位 ,为该类化合物结构与活性的研究奠定了理论基础。更多还原

【Abstract】 Thiadiazolines Compounds have the fungicidal activity against cucumber downy mildew. In this paper, the semiempirical self consistent field MO(PM3) calculations were undertaken for twenty five kinds of the title compounds.Their active site were discussed on the basis of studies of electronic structure and multiple regression.更多还原