引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 2133次   下载 1805 本文二维码信息
码上扫一扫!
分享到: 微信 更多
DFT Study on Electronic Structures and Spectroscopic Properties of Oligo(silanylenediethynylanthracene)
Pei-bin Zhang,Xin-wei Huang,Xin Li,Qi-wen Teng*
Author NameAffiliationE-mail
Pei-bin Zhang Department of Chemistry, Zhejiang University, Hangzhou 310027, China; Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310027, China  
Xin-wei Huang Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310027, China  
Xin Li Department of Chemistry, Zhejiang University, Hangzhou 310027, China  
Qi-wen Teng* Department of Chemistry, Zhejiang University, Hangzhou 310027, China wushi@zju.edu.cn 
Abstract:
Poly(silanylenediethynylanthracene) (PSDEA) exhibits a hole-transporting ability experi-mentally. In order to simulate the property of PSDEA, a series of silanylenediethynylan-thracene 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 de-crease 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.
Key words:  Silanylenediethynylanthracene oligomer, Conductive polymer, Nucleus inde-pendent chemical shift scanning, Density function theory
FundProject:
寡聚(亚硅基二炔基蒽)电子结构和光谱性质的密度泛函理论研究
张培斌,黄昕暐,李歆,滕启文*
摘要:
聚(亚硅基二炔基蒽)(PSDEA)经实验测定具有空穴传输的能力. 为了模拟此高聚物的性质, 设计了一系列亚硅基二炔基蒽(SDEA)的寡聚物,利用密度泛函理论方法在B3LYP/6-31G(d)水平上对其构型进行优化. 寡聚物的能隙随着链长的增加而减少,同时蒽环上吸电基团的存在也使能隙减少. 在B3LYP/6-31G水平上计算寡聚物的13C化学位移以及蒽环中心位置的核独立化学位移. 寡聚物中与硝基相连的碳原子的化学位移与未连硝基的寡聚物中相同碳原子的化学位移相比向高场移动. 蒽环中心的芳香性在吸电子基团存在时减弱,但随着亚硅基数目的增加而增强. 用于核独立化学位移计算的最敏感区域是蒽环上方0.1 nm处.
关键词:  亚硅基二炔基蒽寡聚物,导电高聚物,核独立化学位移扫描,密度泛函理论
DOI:10.1088/1674-0068/24/01/25-30
分类号: