3-5-二（2＇-芳基-1＇，3＇，4＇-噁二唑基）吡啶荧光光谱的量子化学研究

对3种3-5-二（2＇-芳基-1＇，3＇，4＇-噁二唑基）吡啶的荧光光谱进行了理论研究。采用密度泛函（DFT）方法，在B3LYP／6-31G水平下，对化合物的几何构型进行了全参数优化。经振动分析，均未出现虚频率。在此基础上，采用组态相互作用（CI）方法计算了荧光激发光谱，所得结果与实验值基本吻合。计算结果表明，三种分子具有较强的共面性，为超共轭体系。

Quantum Chemistry Study on Fluorescence Spectra of Three 1',3',4'-Oxadiazole Derivatives

In the present paper, the fluorescence spectra of 3,5-bis（2＇-phenyl-1＇,-3＇,-4＇-oxadiozole） pyridines were theoretically studied. The geometries of these compounds were fully optimized by density function theory （DFT） method at the B3LYP/6-3 I＋G level. The three compounds under study were confirmed as true minima on the potential energy surface in the presence of only real frequencies by the vibrational analysis. The fluorescence spectra were calculated by configuration interaction （CI） method, and thc results match with the experimental values. The results of calculation suggest that the three compounds with planar structures were hyperconjugation systems.