物理化学学报2012，Vol.28Issue(7)：1651-1657,7.DOI:10.3866/PKU.WHXB201204194
D-π-A-π-D型萘基衍生物的电子、光谱和电荷传输性质
Electronic, Optical and Charge Transport Properties of D-π-A-π-D Type Naphthalene-Based Derivatives
摘要
Abstract
A luminescent donor-π-bridge-acceptor-Tr-bridge-donor (D-rr-A-rr-D) type naphthalene-based derivative and its “CH”/N substituted derivatives have been designed and their electronic,optical,and charge transport properties were investigated using quantum chemical approaches.Our calculations have shown that changes in molecular structure lead to modifications in the electronic structure,resulting in a modulation of the electronic bandgap and hence of the optical properties.Remarkably,the calculated emission spectra can nearly cover the full UV-Vis spectrum (from 447.7 to 743.1 nm).Also,large Stokes shifts were observed,ranging from 106.1 to 222.4 nm,resulting from a more planar conformation of the excited state between the two adjacent units in the molecular backbone relative to the ground state.Calculated results also showed that the designed compounds could be used as hole transport materials in organic light-emitting diodes.关键词
有机电致发光二极管/萘/"CH"/N取代/电子性质/光谱性质/重组能Key words
Organic light-emitting diode/Naphthalene/“CH”/N substitution/Electronic property/Optical property/Reorganization energy分类
化学化工引用本文复制引用
胡波,姚婵,王庆伟,张浩,于健康..D-π-A-π-D型萘基衍生物的电子、光谱和电荷传输性质[J].物理化学学报,2012,28(7):1651-1657,7.基金项目
The project was supported by the "11th Five-Year Plan" Science and Technology Research Funds of Jilin Province Education Department, China (2010142) and Science and Technology Plan Funds of Siping City, China (2010009).吉林省教育厅"十一五"科学技术研究项目(2010142)和四平市科技发展计划(2010009)资助 （2010142）
