Li Bo, Xiao Tiejun, Shen Hujun, Deng Mingsen, Gu Feng Long
Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018, P. R. China.
MOE Key Laboratory of Environmental Theoretical Chemistry, South China Normal University, Guangzhou 510006, P. R. China.
Phys Chem Chem Phys. 2022 Sep 21;24(36):21800-21805. doi: 10.1039/d2cp02850f.
To meet the expanding demands of high performance nonlinear optical (NLO) materials, an unprecedented intramolecular-locked strategy is proposed to design NLO materials with remarkable static first hyperpolarizability (). This strategy means that importing a large steric hindrance group diphenylmethane (DPM) decreases the torsion angles () between the donor {triphenylamine (TPA)} and acceptor {9--thioxanthen-9-one-10,10-dioxide (TXO)} units, as well as between the donor (TPA) and π-bridge (benzene) fragments. The decrease of can accelerate the intramolecular charge transfer and enhance the contributions of the TPA, TXO and quinoxaline-6,7-dicarbo-nitrile (QCN) fragments to the axial component of the value, and then the values of TPA-TXO ( = 10 762 au) and TPA-QCN ( = 22 495 au) are increased by 14.9% and 34.4%, respectively. Overall, the intramolecular-locked strategy is very effective for designing high performance NLO materials.
为了满足对高性能非线性光学（NLO）材料不断增长的需求，提出了一种前所未有的分子内锁定策略来设计具有显著静态第一超极化率（）的NLO材料。该策略意味着引入一个大的空间位阻基团二苯甲烷（DPM）会减小供体{三苯胺（TPA）}与受体{9-噻吨-9-酮-10,10-二氧化物（TXO）}单元之间以及供体（TPA）与π桥（苯）片段之间的扭转角（）。的减小可以加速分子内电荷转移，并增强TPA、TXO和喹喔啉-6,7-二甲腈（QCN）片段对值轴向分量的贡献，进而TPA-TXO（ = 10 762 au）和TPA-QCN（ = 22 495 au）的值分别增加了14.9%和34.4%。总体而言，分子内锁定策略对于设计高性能NLO材料非常有效。
