中文摘要：

用量子化学密度泛函方法B3LYP对9种头孢类抗生素的电子结构进行了理论计算，并对它们进行了定量构效关系研究．建立了头孢类抗生素分子的结构-活性数学模型：头孢类抗生素的抑菌活性与QC8，QC7以及偶极距（Dipole）呈正相关关系．

英文摘要：

The molecular structures of nine kinds of cephalosporin derivatives were optimized by using density functional theory（DFT） B3LYP method of quantum chemistry, and the quantitative structure-activity relationship of these cephalosporin derivatives was systematically studied. The structure-activity model of cephalosporin derivatives was found ： Qc8, Qc7, dipole had positive correlation on the activities of cephalospo,rin derivatives.