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Geometric, optical, and phosphorescent properties of cationic Ir(III) and Rh(III) complexes with cyclometalated ligands: DFT/TDDFT investigations

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Abstract

In this work, we studied ground and first excited triplet state geometries, optical and phosphorescence properties of the two complexes [M(C^N)2(N^N)]+ with M = Ir and Rh, C^N = 2-(p-tolyl)pyridinato, and N^N = 4,4′-bis(hydroxymethyl)-2,2′-bipyridine using DFT and TD-DFT methods. The lowest absorptions were simulated and assigned to the observed absorptions. Geometric and natural orbital analyses show that the first excited triplet states correspond mainly to 3LL charge transfer. Phosphorescence study shows that the two complexes exhibit green-yellow (λmax = 553 nm) and blue phosphorescence color (λmax = 461 nm), respectively.

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Authors and Affiliations

  1. Laboratory of Applied Chemistry LCA, Faculty of Sciences, University of Biskra, B.P. 145, R.P. 07000, Biskra, Algeria

    Imane Seghir & Nadia Nebbache

  2. Laboratory of Chemistry: Synthesis, Properties and Applications (LCSPA), Faculty of Sciences, University of Saida-Dr Moulay Tahar, Saida, Algeria

    Houari Brahim

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  1. Imane Seghir
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  2. Nadia Nebbache
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  3. Houari Brahim
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Correspondence to Houari Brahim.

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Seghir, I., Nebbache, N. & Brahim, H. Geometric, optical, and phosphorescent properties of cationic Ir(III) and Rh(III) complexes with cyclometalated ligands: DFT/TDDFT investigations. Monatsh Chem 152, 315–322 (2021). https://doi.org/10.1007/s00706-021-02750-6

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  • DOI: https://doi.org/10.1007/s00706-021-02750-6

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