Chen Qian-Qian, Hu Chun-Li, Zhang Ming-Zhi, Li Bing-Xuan, Mao Jiang-Gao
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China.
University of Chinese Academy of Sciences, Beijing 100049, P. R. China.
Inorg Chem. 2023 Aug 14;62(32):12613-12619. doi: 10.1021/acs.inorgchem.3c02207. Epub 2023 Aug 11.
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 (CHNO) has been incorporated into the iodate system to form two polymorphic organic-inorganic hybrid iodates, namely, α- and β-(CHNO)(IO)·HIO. They crystallize in different polar space groups ( and 2), and their structures feature one-dimensional (1D) chain structures composed of (CHNO) cations, IO anions, and HIO molecules interconnected via hydrogen bonds. α- and β-(CHNO) (IO)·HIO exhibit strong and moderate second-harmonic-generation (SHG) responses of 6.4 and 0.9 × KHPO (KDP), respectively, the same band gaps of 3.65 eV, and high powder laser-induced damage threshold (LIDT) values [51 and 57 × AgGaS (AGS)]. The results of theoretical calculations revealed that the large SHG effect of α-(CHNO)(IO)·HIO originated from the IO and HIO groups. This work indicates that (CHNO) is a potential group for designing new NLO materials with brilliant optical performances.
有机-无机杂化非线性光学（NLO）材料因其兼具有机和无机部分的优点而备受期待。在此，2-嘧啶酮阳离子（CHNO）已被引入碘酸盐体系，形成了两种多晶型的有机-无机杂化碘酸盐，即α-和β-(CHNO)(IO)·HIO。它们结晶于不同的极性空间群（和2），其结构特征为由(CHNO)阳离子、IO阴离子和通过氢键相互连接的HIO分子组成的一维（1D）链状结构。α-和β-(CHNO)(IO)·HIO分别表现出6.4和0.9×KHPO（KDP）的强和中等二次谐波产生（SHG）响应、相同的3.65 eV带隙以及高的粉末激光诱导损伤阈值（LIDT）值[51和57×AgGaS（AGS）]。理论计算结果表明，α-(CHNO)(IO)·HIO的大SHG效应源于IO和HIO基团。这项工作表明，(CHNO)是设计具有优异光学性能的新型NLO材料的潜在基团。
