Density functional theory B3LYP with 6-31G(d,p)basis set has been used to investigate a series of 1,5-benzodiazepine derivatives. Geometry,charge distribution,infrared( IR) spectrum,orbital compositions were obtained. The results showed that seven-membered ring was twisted boat-like conformation;the substituent had a certain influence on charge distribution;the calculated IR spectral features were in good agreement with the experimental ones. The study on the frontier orbitals and antibacterial activity re-vealed the target compounds had obvious specificity and selective antibacterial activities to different classificatory bacterium,N11 and the group of C=N were inferred as active sites of inhibition bacterial( B. subtilis) and fungal( C. albicans and C. neofonmans) re-spectively.%采用密度泛函理论(DFT)方法,在B3LYP/6-31G(d,p)水平上对一系列新型1,5-苯并二氮杂卓衍生物进行了几何结构全优化和理论计算研究,得到分子的几何结构、NPA电荷、红外振动光谱及轨道贡献。研究结果表明：1,5-苯并二氮杂卓分子的七元环是扭船式构型；分子不同位置连接不同的取代基,对分子的电荷分布有一定影响；红外光谱理论计算结果与实验结果相吻合。通过探讨前线轨道与抑菌活性的关系发现,所研究的杂卓分子对不同菌株的抑菌活性具有选择性和特异性,其中分子中的N(11)和C=N可能分别是所合成的该类化合物与细菌(枯草杆菌)和真菌(白色念珠菌和新型隐球菌)发生作用的主要活性部位。
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