LDS751激发态电荷转移和光致异构化的量子化学研究

摘要

A series of quantum calculation have been done to investigate the excited state property of laser dye molecule LDS751 by density function theory.The possible configuration and processes have been predicted by the theoretical point of view.Two major isomization pathways which may have influence on the excitation spectral property have been analyzed, it is indicated that rotation corresponding to the bridge C-C bond and terminal C-N maybe the comparable reaction channels in the first excited state.The intramolecular charge transfer and the degree have been estimated by the comparison of the summary of the charge re-distribution during different function group in the excitation.The conclusion can give some evidence and support to the relative absorption and emission spectra in different time scale experimental investigation.%利用密度泛函方法对激光染料分子LDS751的电子结构和激发态性质进行了一系列的量子化学计算,在理论上对其激发态下可能的构型变化和动力学过程进行了预测.从计算结果得出LDS751分子可能存在两个分别通过C-C桥键和端基C-N键旋转而实现的影响其光谱性质的光致异构化通道.利用分子内官能团在激发过程中的电荷布居变化定量地分析了分子内电荷转移过程.所得结论可以预测不同时间尺度下的光谱特征谱线和解释相关的光谱实验.