甲硝唑、替硝唑和奥硝唑的结构与光谱  

Study on the structure and spectra of metronidazole tinidazole and ornidazole

作　　者：凌智钢[1] 唐延林[1] 李涛[1] 李玉鹏[1] 杜建宾[2] 

机构地区：[1]贵州大学物理系,贵阳550025 [2]廊坊师范学院物电学院,廊坊市065000

出　　处：《原子与分子物理学报》2013年第4期553-558,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10664001;41061039;11164004);贵州省优秀青年科技人才基金(200713)

摘　　要：采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在6-31+G水平上对甲硝唑、替硝唑和奥硝唑的结构进行几何优化,并在同一水平上计算了三种化合物的红外光谱,分析了三种化合物的稳定结构和红外光谱特征.结果表明:咪唑环基本为平面构型,并且环上有一定的芳香性;三种化合物在4000～400cm-1波数区光谱基本一致,此部分是5-硝基咪唑类化合物的特征光谱,而在400～100cm-1波数区三种化合物光谱区别较大.因此,可用中红外光谱来鉴定硝基咪唑类化合物,用远红外光谱对以上三种化合物进行鉴别.The hybrid density functional B3LYP with basis set 6-31＋G has been used to study the optimized molecular structure and vibration frequencies of metronidazole,tinidazole and ornidazole.On the basis of the calculations,the vibration spectra and stable structures of the three kinds of compounds were investigated.It is found that the ring of imidazole is almost a plane configuration and has aromaticity.The spectra of the compounds in the 4000~400 cm-1 are basically the same,suggesting that this part is the characteristic spectrum of 5-nitro imidazoles compounds.But the spectra of the compounds in the 400~100 cm-1 are different.So,the nitro imidazole compounds can be identified by the infrared spectrum,and Metronidazole,tinidazole and ornidazole are differentiated with the far infrared spectra.

关 键 词：甲硝唑 替硝唑 奥硝唑 分子结构 振动光谱 

分 类 号：O433.4[机械工程—光学工程]