盐离子/二元混合溶液荧光光谱分析与计算

Calculation and spectral analysis of inorganic salts to binary solvent

采用荧光光谱和理论计算对盐/二元混合溶剂体系溶剂化的影响进行研究,推测无机盐离子—N,N-二甲基甲酰胺(DMF)/乙醇和苯/乙醇二元混合溶剂体系中团簇分子的变化规律,并对可能存在的团簇分子采用密度泛函理论(DFT)的B3LYP和TD-B3LYP方法进行结构优化和激发能计算.得到无机盐离子在一定程度上改变混合溶剂间的作用力,使多聚体构型逐步转化为低聚体,Ca2+、Li+、Cl-都可以提高荧光效率,含有NO3-构型的团簇分子不易发生跃迁且震荡强度皆为零.

The solvent in the binary solvents has been investigated by using quantum chemistry methods and fluorescence spectra.Cluster structures and their change law,which are affected by inorganic ions in the N,N DMF/alcohol and benzene/alcohol have been speculated.And excitation energy of possible clusters has been calculated by density functional theory（DFT） by B3LYP and TD-B3LYP methods.The results show that salt ion can convert the interacting force of mixed solvents,which would translate polymer into oligomer,and Ca2＋,Li＋,Cl-could improve efficiency of fluorescence,NO-3 configurations and shake strength are almost zero.