氟取代噻咯衍生物结构和光电性能的理论研究

采用密度泛函理论在B3LYP/6-31G(d)水平上计算了1,1-二甲基-2,3,4,5-四苯基噻咯(PSP)及其8种氟取代衍生物的几何结构与光电性质. 计算结果表明, 2,5位苯基上氟取代对PSP结构和光电性质的影响主要由氟原子的取代位置决定, 而取代基个数的增加能加强相关影响. 苯基上邻对位氟取代对分子构型影响较大, 导致HOMO-LUMO能隙增大, 光谱显著蓝移; 而间位氟取代显示诱导作用突出, 使2,5位侧链吸电子能力增强, 同时LUMO能级降低, 电子亲和势增大更有利于电子的注入.

Theoretical Studies on the Structural and Optoelectronic Properties of F-Substituted Silole Derivatives

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.