配位诱导调控cis-[Cd(Tz)2(py)2]配合物中配体中心的红色发光
Coordination-Induced Tuning of Ligand-Centered Red Emission in a cis-[Cd(Tz)2(py)2] Complex for Light-Emitting Diodes
AI总结：
研究通过配位诱导调控cis-[Cd(Tz)2(py)2]配合物的配体中心红光发射，揭示其半导体特性及在发光二极管中的应用潜力。
摘要：
有机-无机复合材料在发光应用中具有前景。本文报道了一种新的有机金属配合物cis-[Cd(Tz)2(py)2]，其Cd(II)配位环境呈扭曲八面体。红外和拉曼光谱显示显著的配位诱导变化，特别是三嗪基团的拉曼响应表明配位后电子和结构的扰动。Hirshfeld表面分析显示晶体堆积主要由H...H、O...H/H...O和C...H/H...C接触主导，而π-π堆积作用贡献较小。固态紫外-可见光谱显示从约700到200 nm的宽吸收带和直接光学带隙1.83 eV，表明半导体行为。发光测量显示500-850 nm的宽发射带，配位后红光贡献增强。发射主要归因于配体中心跃迁（π→π*和n→π*），与Cd(II)的d¹⁰配置一致，抑制了金属中心和电荷转移过程。CIE色度坐标确认暖色发光，凸显cis-[Cd(Tz)2(py)2]在红光光电应用中的潜力。
英文摘要：
Organic--inorganic complexes are promising materials for light-emitting applications. Here, we report a new organometallic complex, cis-[Cd(Tz)$_2$(py)$_2$], featuring a distorted octahedral Cd(II) coordination environment. IR and Raman spectroscopy reveal pronounced coordination-induced changes, particularly in the Raman response of the triazene moiety, indicating electronic and structural perturbation upon Cd(II) complexation. Hirshfeld surface analysis shows that the crystal packing is mainly governed by H$\cdots$H, O$\cdots$H/H$\cdots$O, and C$\cdots$H/H$\cdots$C contacts, whereas $π$--$π$ stacking interactions contribute modestly. Solid-state UV--Vis spectroscopy reveals broad absorption from $\sim$700 to 200 nm and a direct optical band gap of 1.83 eV, indicating semiconductor-like behavior. Photoluminescence measurements show a broad emission band at 500--850 nm with enhanced red contribution upon coordination. The emission is mainly assigned to ligand-centered transitions ($π\rightarrow π^*$ and $n \rightarrow π^*$), consistent with the $d^{10}$ configuration of Cd(II), which suppresses metal-centered and charge-transfer processes. The CIE chromaticity coordinates confirm warm emission, highlighting the potential of cis-[Cd(Tz)$_2$(py)$_2$] for red-emitting optoelectronic applications.
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