研究目的
To investigate the electronic properties of oxidized cyclometalated diiridium complexes, focusing on spin delocalization controlled by the mutual position of the iridium centres.
研究成果
The study demonstrates that the mutual orientation of iridium centres in cyclometalated diiridium complexes significantly influences their electronic properties, including redox behavior and electronic absorption. Trans-isomers exhibit stronger electronic coupling and delocalized spin density, leading to distinct NIR-SWIR absorptions, while cis-isomers show localized mixed-valence states with weaker absorptions.
研究不足
The study is limited to the specific cyclometalated diiridium complexes synthesized and may not be directly applicable to other systems. The stability of the oxidized forms under ambient conditions is also a limitation.
1：Experimental Design and Method Selection:
The study involved the synthesis and characterization of four cyclometalated diiridium complexes, followed by electrochemical and spectroelectrochemical analyses to investigate their redox and electronic absorption properties. Theoretical calculations (DFT and TD-DFT) were performed to understand the electronic structures and transitions.
2：Sample Selection and Data Sources:
The complexes were synthesized from precursor materials and characterized using NMR spectroscopy, single-crystal X-ray diffraction, and elemental analyses.
3：List of Experimental Equipment and Materials:
Equipment included NMR spectrometers, X-ray diffractometers, electrochemical analyzers, and spectrophotometers. Materials included various organic ligands and iridium precursors.
4：Experimental Procedures and Operational Workflow:
The synthesis of complexes was followed by electrochemical oxidation studies using cyclic voltammetry and spectroelectrochemical measurements in the UV-vis-NIR and SWIR regions.
5：Data Analysis Methods:
Data from electrochemical and spectroscopic measurements were analyzed to determine redox potentials and electronic transitions, supported by DFT and TD-DFT calculations.
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