Three new diketopyrrolopyrrole based compounds with Acceptor-Donor-Acceptor-Donor-Acceptor (A-D-A-D-A) skeletons were designed and synthesized through varying the electron-deficient core from diphenylquinoxaline (DP-Qx), thieno[3,4-c]pyrrole-4,6-dione (DP-TPD) to 2-dodecyl-6,7-diphenyl-2H-,  ; triazole[4,5-g]quinoxaline (DP-TQx). We have calculated and studied the effect of central acceptor units on electronic, optical and non-optical properties. As well as, we have predicted the charge transport properties. Results indicate that change of central acceptor unit remarkably affects the molecular electronic, optical and non-optical properties. And the molecular band gap and UV/vis adsorption spectra are significantly changed. It should be noted that Compound 3 with 2-dodecyl-6,7-diphenyl-2H-,  ; triazole[4,5-g]quinoxaline as core show superior non-optical properties as compare to other compounds. Our study here indicate that inserting the strong electron-deficient moieties improves intramolecular charge transfer (ICT) and charge transport properties dramatically.

通过改变二苯基喹喔啉（DP-Qx），噻吩并[3,4-c]吡咯-4， 6-二酮（DP-TPD）转化为2-十二烷基-6,7-二苯基-2H-，; 三唑[4,5-g]喹喔啉（DP-TQx）。我们已经计算并研究了中央受体单元对电子，光学和非光学性质的影响。以及，我们已经预测了电荷传输性质。结果表明，中心受体单元的变化显着影响分子的电子，光学和非光学性质。分子带隙和UV / vis吸收光谱发生了显着变化。应该注意的是，化合物3具有2-十二烷基-6，7-二苯基-2H-；三唑[4，与其他化合物相比，以5-g]喹喔啉为核显示出优异的非光学性质。我们在这里的研究表明，插入强电子不足部分会极大地改善分子内电荷转移（ICT）和电荷传输性能。