氨氯地平圆二色谱的理论解析

采用量子化学密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)在B3LYP/6-311++G**水平上对氨氯地平分子的圆二色谱进行理论研究。计算结果表明:振动圆二色谱(VCD)的803、1113、1190、1238、1348、1509、1514、1736、2972、3022和3091 cm-1处存在吸收峰,产生以上吸收峰的振动均涉及到分子手性中心或者所处的基团与分子手性中心形成相关。研究还发现,甲醇溶液使电子圆二色谱(ECD)的吸收峰红移;甲醇溶液中,S-氨氯地平的ECD谱在207、366 nm处存在正性康登效应,223 nm处存在负性康登效应;以上吸收峰均来源于π-π*电子跃迁。这些结论对于深入理解氨氯地平的手征光学性质具有一定的指导意义。

Theoretical analysis on circular dichroism spectra of amlodipine

Circular dichroism spectra of amlodipine was studied using density functional theory(DFT) and time-dependent density functional theory(TD-DFT) at the B3LYP /6-311 + +G ** level.Detailed analyses of Vibrational Circular Dichroism(VCD) spectra reveals that Cotton effects could be observed at 803、1113、1190、1238、1348、1509、1514、1736、2972、3022 and 3091 cm-1.These vibrational groups may include the chiral center C4 atom or refer to the formation of the chiral.The results also demonstrate that the methanol may cause Electronic Circular Dichroism(ECD) spectra red shift.In methanol,S-amlodipine has two positive Cotton effects at 207 and 366 nm and a negative Cotton effect at 223 nm.The λ max of ECD spectra are derived from the π-π * electronic transition.These conclusions could provide a deep insight into the chiroptical properties of amlodipine.