高等学校化学学报2009，Vol.30Issue(11)：2274-2278,5.
氟取代噻咯衍生物结构和光电性能的理论研究
Theoretical Studies on the Structural and Optoelectronic Properties of F-Substituted Silole Derivatives
摘要
Abstract
The geometrical and optoelectronic properties of 1 ,l-dimethy-2,3,4,5-tetraphenylsiole(PSP) and its eight F-substituted derivatives were investigated via Density Functional Theory(DFT) method at B3LYP/6-31 (d) level. Calculation results show that the F-substitution's position on side chain plays a key role on the geometric and optoelectronic properties of PSP. In addition, the increase of the substitutions' number can enhance the related effects. Substitutions on ortho and para positions will bring significant impact on the molecular configurations. An increase of HOMO-LUMO energy gap and a blue-shift spectrum can be observed after substitution. Substitutions on meta positions show an obvious induction and electron withdrawing effects . At the same time, LUMO energy level decreases and the increase of electron affinity are favorable for the electron injection.关键词
噻咯衍生物/氟取代/高效有机发光二极管/电子亲和势/密度泛函理论Key words
Silole derivative/ F-Substituent/ Organic light-emitting diode/ Electron affinity/ Density functional theory分类
化学化工引用本文复制引用
杨桂霞,黄宗浩,杨培培,辛毅,蒋子江,张莲姬..氟取代噻咯衍生物结构和光电性能的理论研究[J].高等学校化学学报,2009,30(11):2274-2278,5.基金项目
国家自然科学基金(批准号: 20774017)资助. （批准号: 20774017）
