Synthesis of D-π-A′-π-A Chromophores with Quinoxaline Core as Auxiliary Acceptor and Effect of Various Silicon-Substituted Donor Moieties on Thermal and Nonlinear Optical Properties at Molecular and Material Level
作者:Alexey A. Kalinin、Liliya N. Islamova、Sirina M. Sharipova、Guzel M. Fazleeva、Alexey A. Shustikov、Adel I. Gaysin、Artemiy G. Shmelev、Anastasiya V. Sharipova、Tatyana A. Vakhonina、Olga D. Fominykh、Olga B. Babaeva、Ayrat R. Khamatgalimov、Marina Yu. Balakina
DOI:10.3390/molecules28020531
日期:——
highest for the studied chromophores. Atomistic modeling of composite materials with the studied chromophores as guests demonstrated that the presence of bulky substituent in the donor fragment prevents notable aggregation of chromophores, even at high chromophore content (40 wt.%). The nonlinear optical performance of guest-host materials with 25 and 40 wt.% of suggested chromophore content was studied
新型 D-π-A'-π-A 发色团以喹喔啉核为辅助受体,各种供体部分(苯胺、咔唑、吩噻嗪、四氢喹啉)含有大体积的叔丁基二甲基硅氧基 (TBDMSO) 基团和带有大体积环己基苯基取代基的三氰基呋喃基 (TCF) 受体通过八到九步程序合成,并研究了它们的光物理和热性质。发色团的第一超极化率的值是在 M06-2X/aug-cc-pVDZ 计算级别的 DFT 框架中计算的;将 TBDMSO 基团引入供体片段的效果被证明是无关紧要的,因为该基团未与发色团的 π 共轭系统偶联。具有四氢喹啉供体的生色团的第一超极化值为 937 × 10-30 esu,这是所研究发色团的最高值。以所研究的发色团作为客体对复合材料进行原子建模表明,即使在高发色团含量 (40 wt.%) 的情况下,供体片段中庞大取代基的存在也可防止发色团显着聚集。使用二次谐波生成技术研究了建议生色团含量为 25 和 40 wt.% 的宾主材料的非线性光学性能,以提供高达