CAJ | 학술논문

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.
채용밀도범함이론재B3LYP/6-31G(d)수평상계산료1,1-이갑기-2,3,4,5-사분기새각(PSP)급기8충불취대연생물적궤하결구여광전성질. 계산결과표명, 2,5위분기상불취대대PSP결구화광전성질적영향주요유불원자적취대위치결정, 이취대기개수적증가능가강상관영향. 분기상린대위불취대대분자구형영향교대, 도치HOMO-LUMO능극증대, 광보현저람이;이간위불취대현시유도작용돌출, 사2,5위측련흡전자능력증강, 동시LUMO능급강저, 전자친화세증대경유리우전자적주입.
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.