DFT Study on Electronic Structures and Spectroscopic Properties of Oligo（silanylenediethynylanthracene）  

寡聚（亚硅基-炔基蒽）电子结构和光谱性质的密度泛函理论研究

作　　者：张培斌[1,2] 黄昕[日韦][2] 李歆[1] 滕启义[1] 

机构地区：[1]浙江大学化学系,杭州310027 [2]浙江大学高分子科学与工程系,杭州310027

出　　处：《Chinese Journal of Chemical Physics》2011年第1期25-30,I0003,共7页化学物理学报（英文）

摘　　要：Poly（silanylenediethynylanthracene） （PSDEA） exhibits a hole-transporting ability experimentally. In order to simulate the property of PSDEA, a series of silanylenediethynylanthracene oligomers were designed. The structures of these oligomers were optimized by using density function theory at B3LYP/6-31G（d） level. The energy gaps of the oligomers decrease with the increase in the chain length. The energy gaps of the oligomers also decrease in the presence of the electron-withdrawing group on the anthracene ring. The 13C chemical shifts and nucleus independent chemical shifts （NICS） at the anthracene ring center in the oligomers were calculated at B3LYP/6-31G level. The chemical shifts of the carbon atoms connected with the nitryl group changed upfield, compared with those of the carbon atoms without the nitryl group. The aromaticity at the anthracene ring center decreases in the presence of the electron-withdrawing group, whereas increases with the increase in the number of the silanylene units. The most sensitive location for calculating the NICS values is 0.1 nm above the anthracene plane.

关 键 词：Silanylenediethynylanthracene oligomer Conductive polymer Nucleus independent chemical shift scanning Density function theory 

分 类 号：O[理学]