【摘要】 萘及其化合物一般具有较大的共轭体系,是一类良好的电致发光材料.对萘及其卤代化合物的荧光光谱进行了理论研究.在B3LYP/6-31G水平下优化了4种化合物的几何构型.在振动分析中,均未出现虚频率.基于此,在B3LYP/6-31G的水平下计算了该类化合物的荧光光谱,所有计算结果与实验值基本吻合.更多还原

【Abstract】 Napthalene and its compounds generally have a bigger conjugate system.They are good electronic luminescence materials.A theoretical study on fluorescence spectra of four naphthayl halogenated compounds is given in this paper.Their geometric configurations are optimized by ab initio method,at B3LYP/6-31G level.Vibrational analyses are performed,and there is no imaginary frequency in their vibrational spectra.On these bases,their electronic spectra have been calculated by CIS method,at B3LYP/6-31G level.The calculated results are fundamentally consistent with experimental values.更多还原