Matching of Host–Guest Symmetry/Orientation and Molecular Dynamics in Two Double Perovskite-Like Azido Coordination Polymers
作者:Ying Zeng、Rui-Kang Huang、Zi-Yi Du、Chun-Ting He、Wei-Xiong Zhang、Xiao-Ming Chen
DOI:10.1021/acs.inorgchem.7b01478
日期:2017.8.21
Two new double perovskite-like azido coordination polymers with trimethylammonium as the guest cation, namely, (Me3NH)2[CrNa(N3)6] and (Me3NH)2[CrK(N3)6], have been prepared. The molecular dynamics for both compounds are investigated and are clearly uncovered by the first-principles molecular dynamics simulation and the significant dielectric relaxation. Structural analyses of these compounds in combination
以三甲基铵为客体阳离子的两种新型双钙钛矿样叠氮基配位聚合物,即(Me 3 NH)2 [CrNa(N 3)6 ]和(Me 3 NH)2 [CrK(N 3)6 ]。准备好了。对这两种化合物的分子动力学进行了研究,并且通过第一性原理分子动力学模拟和明显的介电弛豫没有清楚地发现。这些化合物及其类似物(Me 3 NH)[Mn(N 3)3的结构分析]揭示了客体三甲基铵具有灵活的结构适应性,特别是具有多种无序分布,以匹配各种金属-叠氮骨架的不同对称性。有趣的是,用混合的一价/三价金属离子代替二价金属离子可以改变宿主笼单元的对称性,形状和电荷分布。因此,它可能影响和调节客体夹杂物的排列及其分子动力学以及结构相变。