8-羟基喹啉枝节不同苯乙烯单元分子的电子跃迁性质的理论研究

Theoretical investigation on electronic transition of 8-hydroxyquinline grafted on different poly(p-phenylenevinylene) units

利用定域密度矩阵方法,对8-羟基喹啉枝节不同苯乙烯单元的分子进行了理论研究.首先对于一系列分子利用密度泛函理论的B3LYP/3-21G方法进行了几何构型的优化,在此基础上通过定域密度矩阵方法计算得到了其电子吸收光谱,结果显示随着苯乙烯单元的增加,其最大吸收峰发生了红移,吸收强度呈线性变化.同时通过定域密度矩阵的等高线图,对电子跃迁的性质进行了研究.

The localized-density-matrix method is employed to calculate the electronic properties of designed polymers which different poly （p-phenylenevinylene） units were grafted on 8-hydroxyquinoline. The geometry optimization is performed by using B3LYP/3-21G under nosymmetry constraint. LDM method is employed to calculate the optical response, and obtain the reduced single electron density matrix p. Mong with the addition of chain length, first absorption peak display red shifts, and the intensity of absorption peak shows a linear increase. Meanwhile, contour plots of density matrices were employed to expatiate the properties of electronic transition.