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Structural, optical and nonlinear optical properties and TD-DFT analysis of heteroleptic bis-cyclometalated iridium(III) complex containing 2-phenylpyridine and picolinate ligands

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Abstract

In this work, we studied the structural, optical and nonlinear optical properties and UV–visible absorption spectrum of the heteroleptic bis-cyclometalated iridium(III) complex (tfmppy)2Ir(pic) recently synthesized with tfmppy = 5-trifluoromethyl-2-phenylpyridine and pic = picolinate. The calculations were performed by means of density functional theory (DFT) and time-dependent density functional (TD-DFT) methods using four functionals B3LYP, PBE0, CAM-B3LYP and M06-2X. Calculated geometric parameters agree with the experimental data. CAM-B3LYP and M06-2X lower the HOMO energy level and give a large energy gaps compared with B3LYP and PBE0. The four functionals show that LUMO is delocalized over \( \pi_{\text{ppy}}^{ * } \) orbital, and HOMO is contributed by \( \pi_{\text{ppy}} \) and dIr orbitals. The studied complex gets a remarkably large first-order NLO response. B3LYP would provide good estimates of the energy gap and shows the strongest values of the first hyperpolarizabilities βHRS; M06-2X and CAM-B3LYP functionals overestimate the gaps and lower βHRS values. PBE0 and B3LYP spectra agree better with the experimental spectrum in the visible region, while CAM-B3LYP and M06-2X are more accurate in UV-C region. Natural transition orbital analysis shows that the weak band observed at 468 nm corresponds to MLCT/LLCT charge transfer transitions and the intense band observed at 270 nm is mainly assigned to intra-ligand state.

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    Djebar Hadji & Houari Brahim

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Hadji, D., Brahim, H. Structural, optical and nonlinear optical properties and TD-DFT analysis of heteroleptic bis-cyclometalated iridium(III) complex containing 2-phenylpyridine and picolinate ligands. Theor Chem Acc 137, 180 (2018). https://doi.org/10.1007/s00214-018-2396-8

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