Two luminescent Cu₄I₄-cubane tetramers with N-methyl-10-(p-halogenophenyl)-5,10-dihydrophenarsazine ligands were synthesized and characterized by NMR spectroscopy, mass spectrometry, elemental analysis, and single-crystal X-ray diffraction analysis. The UV–Vis absorption and emission properties were studied and rationalized by DFT and time-dependent DFT calculations. The luminescence behavior was found to be rather different from that of recently reported tetranuclear copper iodide cubane clusters based on As,O-analogues – 10-(aryl)phenoxarsines. The crystalline powders of both complexes exhibit the temperature-dependent dual-band emission: the low-energy emission originates from the cluster-centered (³CC) triplet state, whereas the high-energy emission was attributed to the intraligand (³IL) triplet state.

中文翻译：

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基于 N-甲基-5,10-二氢吩嗪的发光 Cu4I4-立方烷簇

合成了两种具有N-甲基-10-( p-卤代苯基)-5,10-二氢吩嗪配体的发光 Cu ₄ I _{4 -}立方烷四聚体，并通过核磁共振光谱、质谱、元素分析和单晶 X 射线衍射表征分析。通过 DFT 和时间相关的 DFT 计算研究并合理化了 UV-Vis 吸收和发射特性。发现其发光行为与最近报道的基于 As,O-类似物 - 10-（芳基）吩恶胂的四核碘化铜立方烷簇有很大不同。两种配合物的结晶粉末都表现出与温度有关的双带发射：低能发射来自以簇为中心的（³CC) 三重态，而高能发射归因于内配体 ( ³ IL) 三重态。