喹喔啉
堆积
等结构
密度泛函理论
发光
化学
结晶学
含时密度泛函理论
计算化学
材料科学
晶体结构
有机化学
光电子学
作者
Aihua Chen,Suci Meng,Jinfang Zhang,Chi Zhang
标识
DOI:10.1016/j.inoche.2013.06.044
摘要
Two new isostructural tetranuclear Ag(I) complexes, formulated as [AgX(Dpq)]4 (X = I, 1; Br, 2; Dpq = dipyrido[3,2-f:2,3-h]-quinoxaline), were synthesized by slow diffusion method for the first time. The central portion of each structure consists of a (AgX)4 core and is surrounded by four Dpq ligands. The Dpq units in the tetrameric structures are found to stack in almost parallel and display π–π stacking interactions. Moreover, Ag–Ag interactions are observed in both complexes (3.1505(7) Å for 1 and 3.1136(7) Å for 2). Density functional theory and time-dependent density functional theory calculations at the B3LYP/LanL2DZ* + 6-31G* level were performed on 1 and 2 to rationalize their experimental absorption spectra. Both complexes exhibit intense luminescence in ethanol solution at room temperature.
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