3种药物分子荧光光谱的量子化学研究  

Quantum Chemistry Study on Fluorescence Spectra of Three Kinds of Medicinal Molecules

作　　者：王正国[1] 

机构地区：[1]四川大学化学学院

出　　处：《四川师范大学学报（自然科学版）》2005年第5期591-593,共3页Journal of Sichuan Normal University（Natural Science）

摘　　要：采用量子化学半经验方法RHF/PM3对两种测定磺胺的关联结构和胍系的关联结构进行构型优化和振动分析,证明其结构的稳定性,并用RHF/PM3-CIS方法分别计算了它们的荧光光谱,所得结果与实实值基本一致.The semi-empirical method RHF/PM3 of quantum chemistry, has been applied to geometric optimization and vibration analysis of two sulfonamides and a guanamine separately. It has proved the stability of these molecules. The fluorescence spectra of the three different molecules are calculated by RHF/PM3-CIS method. These results are fundamentally consistent with experimental data.

关 键 词：磺胺 胍 CIS方法 荧光光谱 

分 类 号：O625[理学—有机化学]