碘酸盐
化学
分子
非线性光学
结晶学
二次谐波产生
氢键
空间组
带隙
无机化学
激光器
X射线晶体学
光电子学
非线性系统
衍射
有机化学
光学
物理
量子力学
碘化物
作者
Qianqian Chen,Chun‐Li Hu,Mingzhi Zhang,Bingxuan Li,Jiang‐Gao Mao
标识
DOI:10.1021/acs.inorgchem.3c02207
摘要
Organic–inorganic hybrid nonlinear optical (NLO) materials are highly anticipated because of the integration of both merits of the organic and inorganic moieties. Herein, the 2-pyrimidinone cation (C4H5N2O)+ has been incorporated into the iodate system to form two polymorphic organic–inorganic hybrid iodates, namely, α- and β-(C4H5N2O)(IO3)·HIO3. They crystallize in different polar space groups (Ia and Pca21), and their structures feature one-dimensional (1D) chain structures composed of (C4H5N2O)+ cations, IO3– anions, and HIO3 molecules interconnected via hydrogen bonds. α- and β-(C4H5N2O) (IO3)·HIO3 exhibit strong and moderate second-harmonic-generation (SHG) responses of 6.4 and 0.9 × KH2PO4 (KDP), respectively, the same band gaps of 3.65 eV, and high powder laser-induced damage threshold (LIDT) values [51 and 57 × AgGaS2 (AGS)]. The results of theoretical calculations revealed that the large SHG effect of α-(C4H5N2O)(IO3)·HIO3 originated from the IO3 and HIO3 groups. This work indicates that (C4H5N2O)+ is a potential group for designing new NLO materials with brilliant optical performances.
科研通智能强力驱动
Strongly Powered by AbleSci AI