苯、萘、蒽及其衍生物的荧光光谱及激发态性能的计算研究

THE CALCULATION OF FLUORESCENCE AND PROPERTIES IN EXCITED STATES OF BENZENE, NAPHTHALENE, ANTHRACENCE, AND THEIR DERIVATIVES

根据Franck-Condon原理,用PPP-SC(β,γ)-CI方法在IBM-PC微机上,对苯、萘、蒽的衍生物的荧光性质以及基态和第一激发单重态在键级、偶极矩、π电子总能量上的差异进行了研究。发现最大荧光波数V^(F.L.)与荧光辐射能△F^(V.L.)、荧光量子产率φ与基态、第一激发单重态间的π电子能量差(E_g~π—E_e~π)存在着以下的关系:上述F.L.表示荧光,g表示基态,e表示激发态。由此得出的理论计算值与实验值有着良好的一致性。

According to Frack-Condon principle, the fluorescence and the difference between ground state and the first excited singlet state in bond order, dipole moment, total π electronic energy of benzene, naphthalene, anthracene, and their derivatives have been studied with PPP-SC(β, γ)-CI method on IBM-PC microcomputer. It is found that there are good correlated relationship between fluorescence maxima vP.L. and fluorescence emission energy △EF.L., fluorescence quantum yield φ, and total n electronic energy difference between ground state and the first excited singlet state:vF.L.= 9.5498△EP.L. + 22.5835(kcm-1)r = 0.9480logφ= 0.3583(Egx - Eex+ 1-5351 r = 0.9509