取代对N,N-二甲基苯乙烯基蒽的含时密度泛函研究

TD-DFT study on anthracene substituted by p-N,N,-dimethyl-styryl in different positions

运用B3LYP方法和HF单激发态相互作用(CIS)方法分别优化了2对N,N二甲基苯乙烯基蒽(2 pNC)和9对N,N二甲基苯乙烯基蒽(9 pNC)分子的基态及最低激发单重态几何结构.系统分析了前线分子轨道特征,并探索了电子跃迁机理,应用含时密度泛函理论计算了分子的电子光谱.

The molecular structure of the ground state and the first singlet excited state for 2- （p-N, N, -dimethyl-styryl） anthracene （2-pNC） and 9-（p-N, N,-dimethyl-styryl） an- thracene （9-pNC） were optimized with the DFT B,3LYP method and ab initio “configuration interaction with single excitations” （CIS）method respectively. The frontier molec- ular orbital characteristics have been analyzed systematically and the electronic transition mechanism has been studied. The electronic spectrum have been investigated with timedependent density theory（TD-DFT） .