Crystal Structure and Photoluminescence of a New Cadmium Complex with 6,7-Dicyanodipyridoquinoxalin
Crystal Structure and Photoluminescence of a New Cadmium Complex with 6,7-Dicyanodipyridoquinoxalin
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新型镉与 6,7-二氰基二吡啶并喹喔啉配合物的晶体结构和光致发光
DOI：
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发表时间：
2011
影响因子：
2.2
通讯作者：
Huang Jin-Shun
中科院分区：
文献类型：
--
作者：
Chen Hui-Fen;Jiang Xiao-Ming;Wang Ming-Sheng;Yang Chen;Wu Mei-Feng;Guo Guo-Cong;Huang Jin-Shun
CdCl 2与6，7-二氰基二吡啶并喹喔啉（DICNQ）通过溶剂热反应生成配位聚合物[CdCl 2（DICNQ）]n 1。单晶X-射线衍射分析表明，空间群为PbCN的化合物形成了一维氯桥链。晶体数据为1：a = 6.756（1），B = 35.371（6），c = 7.027（1）K，V = 1679.1（5）K，Z = 4.00，C16H6CdCl2N6，Mr = 465.57，Dc = 1.842 g/cm ~ 3，μ = 1.630 mm ~（-1），F（000）= 904，S = 1.005，T = 293（2）K.对1291个具有I2 σ（I）的观测反射，最终R = 0.0376和wR = 0.1029，对所有数据，最终R = 0.0499和wR = 0.1125。一维氯桥链在a和B方向上平行堆叠，并通过π堆叠相互作用、氢键相互作用和C → N···π相互作用进一步稳定，形成三维结构。化合物1显示出强烈的蓝绿色光致发光，来自DICNQ配体的配体内电荷转移和Cl-至-DICNQ电荷转移机制，其通过态密度（DOS）计算来探测。
The reaction of CdCl2 with 6,7-dicyanodipyridoquinoxaline (DICNQ) by solvothermal reaction gives rise to a coordination polymer [CdCl2(DICNQ)]n 1. Single-crystal X-ray diffraction analysis reveals that the compound in space group Pbcn creates 1-D chloro-bridging chains. Crystal data for 1: a = 6.756(1), b = 35.371(6), c = 7.027(1) , V = 1679.1(5) 3, Z = 4.00, C16H6CdCl2N6, Mr = 465.57, Dc = 1.842 g/cm3, μ = 1.630 mm-1, F(000) = 904, S = 1.005 and T = 293(2) K. The final R = 0.0376 and wR = 0.1029 for 1291 observed reflections with I 2σ(I), and R = 0.0499 and wR = 0.1125 for all data. The 1-D chloro-bridging chains are parallel-stacked in the a and b directions, and further stabilized through π-stacking interactions, hydrogen-bonding interactions and C≡N···π interactions to generate a 3-D structure. Compound 1 displays intense bluish-green photoluminescence from the intraligand charge-transfer of the DICNQ ligand and the Cl--to-DICNQ charge-transfer mechanism which is probed by the density of states (DOS) calculations.