光催化用铱光敏剂的化学调谐和吸收性能

O. Bokareva, Tobias Möhle, A. Neubauer, S. I. Bokarev, S. Lochbrunner, O. Kühn
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引用次数: 8

摘要

环金属化Ir(III)配合物由于其电子结构通过其配体的变化具有广泛的可调性而特别令人感兴趣。本文通过优化调谐的远程分离密度泛函,从理论上研究了一系列通式为[Ir(C^N)2(N^N)]+的异感Ir基光敏剂。聚焦于稳态吸收光谱,揭示了两种配体类型的化学修饰与相关暗电子态和亮电子态性质之间的相关性。了解这种相关性为合理设计高效的光催化系统奠定了基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Chemical Tuning and Absorption Properties of Iridium Photosensitizers for Photocatalytic Applications
Cyclometalated Ir(III) complexes are of particular interest due to the wide tunability of their electronic structure via variation of their ligands. Here, a series of heteroleptic Ir-based photosensitizers with the general formula [Ir(C^N)2(N^N)]+ has been studied theoretically by means of an optimally-tuned long-range separated density functional. Focusing on the steady-state absorption spectra, correlations between the chemical modification of both ligand types with the natures of the relevant dark and bright electronic states are revealed. Understanding such correlations builds up a basis for the rational design of efficient photocatalytic systems.
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