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Antenna triplet DFT calculations to drive the design of luminescent Ln3+ complexes
Dalton Transactions ( IF 3.5 ) Pub Date : 2020-09-22 , DOI: 10.1039/d0dt02624g Luca Babetto 1, 2, 3, 4 , Silvia Carlotto 1, 2, 3, 4, 5 , Alice Carlotto 1, 2, 3, 4 , Marzio Rancan 3, 5, 6, 7, 8 , Gregorio Bottaro 3, 5, 6, 7, 8 , Lidia Armelao 1, 2, 3, 4, 5 , Maurizio Casarin 1, 2, 3, 4, 5
Dalton Transactions ( IF 3.5 ) Pub Date : 2020-09-22 , DOI: 10.1039/d0dt02624g Luca Babetto 1, 2, 3, 4 , Silvia Carlotto 1, 2, 3, 4, 5 , Alice Carlotto 1, 2, 3, 4 , Marzio Rancan 3, 5, 6, 7, 8 , Gregorio Bottaro 3, 5, 6, 7, 8 , Lidia Armelao 1, 2, 3, 4, 5 , Maurizio Casarin 1, 2, 3, 4, 5
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Density functional theory-based methods have been exploited to look into the structural, vibrational and electronic properties of antenna ligands, all of them being crucial factors for the reliable design of customized luminescent lanthanide (Ln3+) complexes. The X-ray structures, UV-Vis absorption spectra and triplet (T1) energies of three novel β-diketone ligands with a thienyl group and naphthyl (L1), phenanthryl (L2), and pyrenyl (L3) polycyclic aromatic hydrocarbons as substituents have been modelled. Vibronic progressions provide a strong contribution to the L1 and L2 absorption spectra, while the L3 absorption spectrum needs the assumption of different conformational isomers in solution. T1 energies have been estimated either through the vertical- or the adiabatic-transition approach. The comparison with the phosphorescence spectra of Gd3+ complexes allowed us to infer that the latter approach is the most suitable one, in particular when sizable ligands are involved. Results obtained for the isolated antennas can be directly compared with those of the corresponding Ln3+ complexes, due to the unanimously accepted assumption that the excitation is ligand-centred.
中文翻译：
天线三重态DFT计算可驱动发光Ln3 +配合物的设计
已经开发出基于密度泛函理论的方法来研究天线配体的结构，振动和电子特性，它们都是定制发光镧系元素（Ln 3+）配合物可靠设计的关键因素。具有噻吩基和萘基（L1），菲基（L2）和pyr基（L3）多环芳烃作为取代基的三种新型β-二酮配体的X射线结构，UV-Vis吸收光谱和三重态（T 1）能已建模。振动过程对L1和L2吸收光谱有很大贡献，而L3吸收光谱需要假设溶液中具有不同的构象异构体。已经通过垂直或绝热过渡方法估计了T 1能量。与Gd 3+配合物的磷光光谱进行比较，我们可以推断出后一种方法是最合适的，特别是在涉及相当大的配体时。由于一致接受的假设是激发是以配体为中心的，因此可以将隔离天线获得的结果直接与相应的Ln 3+络合物的结果进行比较。
更新日期：2020-10-14
中文翻译：
天线三重态DFT计算可驱动发光Ln3 +配合物的设计
已经开发出基于密度泛函理论的方法来研究天线配体的结构，振动和电子特性，它们都是定制发光镧系元素（Ln 3+）配合物可靠设计的关键因素。具有噻吩基和萘基（L1），菲基（L2）和pyr基（L3）多环芳烃作为取代基的三种新型β-二酮配体的X射线结构，UV-Vis吸收光谱和三重态（T 1）能已建模。振动过程对L1和L2吸收光谱有很大贡献，而L3吸收光谱需要假设溶液中具有不同的构象异构体。已经通过垂直或绝热过渡方法估计了T 1能量。与Gd 3+配合物的磷光光谱进行比较，我们可以推断出后一种方法是最合适的，特别是在涉及相当大的配体时。由于一致接受的假设是激发是以配体为中心的，因此可以将隔离天线获得的结果直接与相应的Ln 3+络合物的结果进行比较。
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