摘要
以4-溴-1,8-萘二甲酸酐和N-甲基哌嗪为原料,合成了3种水溶性1,8-萘酰亚胺荧光单体,并以红外光谱、氢核磁共振谱、质谱及元素分析对产物进行了表征,测定了它们的激发光谱和发射光谱。运用PM3方法对这3种化合物的基态和激发态进行了几何构型全优化结构分析表明：基态下,3种荧光单体的环均处于同一平面,且体系为较大的共轭体系。振动分析表明,上述优化构型均为稳定结构。在此基础上,应用含时密度泛函理论（TD-DFT）,在B3LYP/6-31G~＊水平下分别计算了该3种单体的激发和发射光谱。预测的光谱性质与实验结果符合得较好。
Three water soluble 1,8-naphthaline fluorescent monomers were synthesized by using 4-bromo-1,8- naphthalic anhydride and N-methyl-piperazine.The structures were characterized by IR,MS,~1H NMR and element analysis.The fluorescent excitation and emission spectra were investigated.The structures of the three flourescent monomers were optimized in the ground and the first excited state by PM3 method.The analysis of structure indicates that the rings in the three fluorescent monomers are in the same plane,and the conjugate system is formed.For all the optimal configurations,there is no imaginary frequency after vibrational analysis, which indicates that the structures are true local minima.On the basis of optimized structures for both the ground state and the first excited state,the time dependent density function theory（TD-DFT）at the B3LYP/ 6-31G~＊ level was used to predict the absorption and emission wavelength.The results indicate that the wave-length of the excitation and emission spectra are well consistent with the experimental data.
出处
《发光学报》
EI
CAS
CSCD
北大核心
2011年第5期505-513,共9页
Chinese Journal of Luminescence
基金
国家自然科学基金(20906052)
江苏省南通市科技基金(K2008023)
盐城工学院开放项目(XKY2011004)资助项目
关键词
荧光单体
密度泛函
激发波长
发射波长
量子化学
fluorescent monomer
density functional theory
excitation wavelength
emission wavelength
quantum chemistry
