沙坦类衍生物分子结构及光谱性质的研究  

Study on the Molecular Structures and Spectroscopic Properties of Sartan Derivatives

作　　者：荣玉芝[1] 赵波[1] 黄晓华[1] 吴芸[2] 

机构地区：[1]南京师范大学化学与环境科学学院,江苏南京210097 [2]中国药科大学基础部,江苏南京211198

出　　处：《南京师大学报（自然科学版）》2008年第1期71-74,共4页Journal of Nanjing Normal University(Natural Science Edition)

基　　金：江苏省教育厅自然科学基金(05KJB430058);中国药科大学青年教师科技基金(E0619);国家自然科学基金(20471030,30570323)资助项目.

摘　　要：合成了沙坦类衍生物依贝沙坦和缬沙坦,运用密度泛函理论B3LYP/6-31G*方法对它们的几何构型进行全优化,并用含时密度泛函方法计算电子吸收光谱;测量它们甲醇水溶液的荧光光谱,并计算出各自的荧光量子效率.这两种化合物的吸收光谱和荧光发射光谱的比较分析表明:四唑环和苯环之间的共平面性和共轭程度对最大吸收峰的峰位和吸收强度有影响;分子内氢键的形成增强了分子的荧光响应,两个苯环之间的共平面性和共轭程度对荧光发射峰的峰位和荧光强度有很大影响.依贝沙坦和缬沙坦均有较高的荧光量子效率,可以作为荧光探针用于与DNA、蛋白质等生物大分子相互作用机理的研究.Irbesartan and valsartan as sartan derivatives are synthesized separately, and they are fully optimized at the B3LYP/6 -31G^＊ level. The electronic absorption spectra are calculated using time dependent density-functional theory at the same level, and the fluorescence spectra in methanol-water solution are measured and their fluorescence quantum yields are determined. By comparing the absorption spectra and fluorescence emission spectra of the two compounds, it can be concluded that the planarity and conjugation between the tetrazole ring and benzene ring have an effect on the maximum absorption peak; the fluorescence response increases with the formation of intramolecular hydrogen bonds, and the fluorescence emission peaks are greatly influenced by the planarity and conjugation between two benzene rings. Irbesartan and valsartan have high fluorescence quantum yields and can be used as fluorescence probe to study the interaction mechanism with biological macromolecules such as DNA, protein etc.

关 键 词：沙坦衍生物 密度泛函理论 电子光谱 荧光光谱 

分 类 号：O641-3[理学—物理化学]