Noncentrosymmetric Cubic Cyanurate K6Cd3(C3N3O3)(4) Containing Isolated Planar pi-Conjugated (C3N3O3)(3-) Groups
Noncentrosymmetric Cubic Cyanurate K6Cd3(C3N3O3)(4) Containing Isolated Planar pi-Conjugated (C3N3O3)(3-) Groups
复制标题
含有孤立平面 π 共轭 (C3N3O3)(3-) 基团的非中心对称立方氰尿酸酯 K6Cd3(C3N3O3)(4)
DOI：
10.1021/acs.inorgchem.7b02860
复制
发表时间：
2018
影响因子：
4.6
通讯作者：
Li Rukang
中科院分区：
文献类型：
--
作者：
Xia Mingjun;Zhou Molin;Liang Fei;Meng Xianghe;Yao Jiyong;Lin Zheshuai;Li Rukang
以CdCl 2和KOCN为原料，采用固相环三聚反应法生长了K6 Cd 3（C3 N3 O3）4（1）单晶。据我们所知，它是第一个无机化合物含有孤立的六元环（6-MR）阴离子基团，结晶在立方系统。在该结构中，基本的6-MR阴离子单元是一个与（B3 O 6）3-基团等电子的平面π共轭（C3 N3 O3）3-基团，这与基准非线性光学（NLO）晶体β-BaB 2 O 4中观察到的具有强二次谐波响应的结果一致。此外，还利用第一性原理计算研究了1的电子结构、线性光学和非线性光学性质。1的非线性光学系数（d14= 1.17 pm/V）约为KH 2 PO 4的3倍。
Single crystals of K6Cd3(C3N3O3)4(1) were successfully grown via a solid-state cyclotrimerization reaction method from CdCl2and KOCN. To our best knowledge, it is the first inorganic compound containing isolated six-membered-ring (6-MR) anionic groups that crystallizes in the cubic system. In the structure, the basic 6-MR anionic unit is a planar π-conjugated (C3N3O3)3–group that is isoelectronic with the (B3O6)3–group, as observed in the benchmark nonlinear-optical (NLO) crystal β-BaB2O4with strong second-harmonic-generation response. In addition, the electronic structure and linear-optical and NLO properties for1were also investigated by the first-principles calculation. The NLO coefficient (d14= 1.17 pm/V) of1is about 3 times that of KH2PO4.