摘要
在三种不同桥键相连的双8-羟基喹啉分子结构的基础上,设计出三种双8-羟基喹啉锂,用DFT/B3L YP对其进行结构优化,得到稳定的基态结构,然后用POP方法分析其前线分子轨道,用CIS方法计算得到其激发态结构,最后用TD-DFT方法,在基态结构的基础上计算吸收光谱,在激发态结构的基础上计算发射光谱.计算结果表明偶氮键(N_2)相连的双8-羟基喹啉锂的电子光谱有很强的吸收峰和发射峰,有望成为一种性能优良的蓝光材料.甲基(CH_2)相连的双8-羟基喹啉锂的电子光谱有两个较强的发射峰,有望成为一种白光材料.
Based on the molecular structure of bi-8-hydroxyquinoline connected with different bonds,three kinds of bi-8-hydroxyquinoline lithium（2Liq）were designed.The stable ground state was abtained by optimizing the structure with DFT/B3LYP method.The frontier molecular orbit was analyzed with POP method.The structure of excited state was calculated with CIS method.And finally,using the TD-DFT method,the absorption spectrum was calculated based on the ground state structure,and the emission spectrum was calculated based on the excited state structure.The results indicate that Liq-N2-Liq could be an ideal blue-emitting material for its strong absorption and emission peaks in electronic spectrum,and Liq-CH2-Liq could be a perfect white light emitting material for its two strong emission peaks.
出处
《南开大学学报（自然科学版）》
CAS
CSCD
北大核心
2011年第3期66-71,共6页
Acta Scientiarum Naturalium Universitatis Nankaiensis
基金
国家自然科学青年基金(11005078)
天津市自然科学基金(010JCYBJC04100)
