The tricarbonylrhenium complexes that incorporate a mesoionic carbene ligand represent an emerging and promising class of molecules, the solid-state optical properties of which have rarely been investigated. The aim of this comprehensive study is to compare three of these complexes with their 1,2,3-triazole-based analogues. The Hirshfeld surface analysis of the crystallographic data revealed that the triazolylidene derivatives are more prone to π–π interactions than their 1,2,3-triazole-based counterparts. The FT-IR and electrochemical data indicated a stronger electron donor effect from the organic ligand to the rhenium atom for triazolylidene derivatives, which was confirmed by DFT calculations. All compounds were phosphorescent in solution, where the 1,2,3-triazole-based complexes showed unusually strong dependence on dissolved oxygen. All compounds also emitted in the solid state, some of them exhibited marked solid-state luminescence enhancement (SLE) effect. The 1,2,3-triazole based complex Re-Phe even displayed astounding photoluminescence efficiency with quantum yield up to 0.69, and proved to be an excellent candidate for applications linked to aggregation-induced emission (AIE). Interestingly, one triazolylidene-based complex (Re-T-BOP) showed attractive antibacterial activity. This study highlights the potential of these new molecules for applications in the fields of photoluminescent and therapeutic materials, and provides the first bases for the design of efficient molecules in these research areas.

中文翻译：

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1,2,3-三唑-5-亚基-与1,2,3-三唑基三羰基铼(I)配合物：介离子卡宾配体对电子和生物性质的影响


包含介离子卡宾配体的三羰基铼配合物代表了一类新兴且有前途的分子，其固态光学性质很少被研究。这项综合研究的目的是将其中三种复合物与其基于 1,2,3-三唑的类似物进行比较。晶体学数据的 Hirshfeld 表面分析表明，三唑基衍生物比 1,2,3-三唑基衍生物更容易发生 π-π 相互作用。 FT-IR和电化学数据表明有机配体对三唑亚基衍生物的铼原子具有更强的电子供体效应，这通过DFT计算得到证实。所有化合物在溶液中均发出磷光，其中 1,2,3-三唑基配合物对溶解氧表现出异常强烈的依赖性​​。所有化合物也以固态发光，其中一些化合物表现出显着的固态发光增强（SLE）效应。基于 1,2,3-三唑的复合物 Re-Phe 甚至表现出惊人的光致发光效率，量子产率高达 0.69，并被证明是与聚集诱导发射 (AIE) 相关的应用的绝佳候选者。有趣的是，一种基于三唑基的复合物（Re-T-BOP）表现出有吸引力的抗菌活性。这项研究凸显了这些新分子在光致发光和治疗材料领域的应用潜力，并为这些研究领域的高效分子设计提供了第一个基础。