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首页> 外文期刊>Chemistry: A European journal >A theoretical investigation into the photophysical properties of ruthenium polypyridine-type complexes
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A theoretical investigation into the photophysical properties of ruthenium polypyridine-type complexes

机译：钌多吡啶类配合物的光物理性质的理论研究

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Excited states of ruthenium polypyridine-type complexes have always attracted the interest of chemists. We have recently found evidence of a remarkable long-lived excited state (30 mu s) for a Ru-II complex containing a heteroditopic ligand that can be viewed as a fused phenanthroline and salophen ligand.([1]) To unravel this intriguing electronic property, we have used density functional theory (DFT) calculations to understand the ground-state properties of [(bpy)(2)Ru(LH2)](2+), where LH2 represents NN'-bis(salicylidene)-(1,10-phenanthroline)diamine. Excited singlet and triplet states have been examined by the time-dependent DFT (TDDFT) formalism and the theoretical findings have been compared with those for the parent complex [Ru-(bpy)(3)](2+). The outstanding result is the presence of excited states lower in energy than the metal-to-ligand charge-transfer states, originating from intraligand charge transfer (ILCT) from the phenolic rings to the phenanthroline part of the coordinated LH2. The spin density distribution for the lowest triplet state provides evidence that it is in fact the lowest triplet state of the free ligand. Correlation between the energy level diagram of orbitals for the ground state and that for the (ILCT)-I-3 state clearly establishes that the ruthenium retains its formal Run oxidation state. The quenching of the luminescence and the evidence of the long-lived excited state observed for [(bPY)(2)Ru(LH2)](2+) are discussed in the light of the computational results.
机译：钌的多吡啶类配合物的激发态一直吸引着化学家的兴趣。我们最近发现证据表明，含有异二位配体的Ru-II配合物具有很长的激发态（30 s s），可以看作是菲咯啉和Salophen配体的稠合。[1]揭示了这种有趣的电子性质，我们已经使用密度泛函理论（DFT）计算来了解[（bpy）（2）Ru（LH2）]（2+）的基态性质，其中LH2代表NN'-双（水杨基）-（1 ，10-菲咯啉）二胺。激发的单重态和三重态已通过时变DFT（TDDFT）形式论进行了检验，并将理论结果与母体[Ru-（bpy）（3）]（2+）的理论结果进行了比较。杰出的结果是存在能量低于金属到配体电荷转移态的激发态，这是由于从配位环到配位LH2的菲咯啉部分的配体内部电荷转移（ILCT）引起的。最低三重态的自旋密度分布提供了证据，表明它实际上是游离配体的最低三重态。基态和（ILCT）-I-3状态的能级图之间的相关性清楚地表明，钌保持了其形式上的Run氧化态。根据计算结果，讨论了[（bPY）（2）Ru（LH2）]（2+）的发光猝灭和长寿命激发态的证据。

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