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首页> 外文期刊>Chemical Physics Letters >Theoretical study on the electronic structures and photophysical properties of a series of Ir(III) complexes based on substituted 2-(pyrazol-3-yl)pyridine ligand Aqueous fluoride ion sensing by a new perylenediimide derivative: Interaction between the hydrated fluoride and the aromatic molecule Time-dependent yield of ?OH radicals in the low linear energy transfer radiolysis of water between 25 and 350 °C
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Theoretical study on the electronic structures and photophysical properties of a series of Ir(III) complexes based on substituted 2-(pyrazol-3-yl)pyridine ligand Aqueous fluoride ion sensing by a new perylenediimide derivative: Interaction between the hydrated fluoride and the aromatic molecule Time-dependent yield of ?OH radicals in the low linear energy transfer radiolysis of water between 25 and 350 °C

机译：基于取代的2-（吡唑-3-基）吡啶配体的一系列Ir（III）配合物的电子结构和光物理性质的理论研究新的per二酰亚胺衍生物对氟离子的感测：水合氟化物与芳香族化合物之间的相互作用在25至350°C之间的水进行低线性能量传递放射分解时，？OH自由基的时间依赖性产率

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摘要

The electronic structures and photophysical properties of a series of heteroleptic iridium(III) complexes have been investigated by using the density functional theory. By changing the conjugation length and substituents of the ancillary ligand, one can tune the emission color from blue (λ_(em) = 470 nm) to orange (λ_(em) = 542 nm). -CF3 substituents at different positions at ancillary ligands have an important effect on tuning the emitting color. The larger metal-to-ligand charge transfer character, highest μs_1 value, and the smallest ?E_(S1-T1) value for the complex 6 increase its phosphorescent quantum efficiency than those of other complexes.
机译：利用密度泛函理论研究了一系列杂配铱（Ⅲ）配合物的电子结构和光物理性质。通过改变辅助配体的共轭长度和取代基，可以将发射颜色从蓝色（λ_（em）= 470 nm）调整为橙色（λ_（em）= 542 nm）。辅助配体上不同位置的-CF3取代基对调整发光颜色具有重要影响。与其它配合物相比，配合物6的较大的金属-配体电荷转移特性，最大的μs_1值和最小的ΔE_（S1-T1）值提高了其磷光量子效率。

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