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<p>In this work, geometrical, optical, nonlinear optical, and phosphorescence properties of two cyclometalated iridium heteroleptic complexes with general formula (C^N)<sub>2</sub>Ir(O^O), where C^N = (pCp-pyridyl)<sub>2</sub>Ir(acac) or (pCp-pyrazolyl)<sub>2</sub>Ir(acac) and (O^O) = acetylacetonato (acac). The hyper-Rayleigh scattering first hyperpolarizability <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\({\beta }_{HRS}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>β</mi> <mrow> <mi mathvariant="italic">HRS</mi> </mrow> </msub> </math></EquationSource> </InlineEquation> of both complexes at ground states (S<sub>0</sub>) and at the first triplet excited states (T<sub>1</sub>) were computed and compared. Electronic absorption transitions were investigated and assigned based on natural transition orbital analysis. The phosphorescence spectra of both complexes were simulated using the adiabatic Hessian/Franck–Condon approach taking in account temperature effects (<i>T</i> = 77 K and 298 K). The normal modes involved in the electronic transition T<sub>1</sub>−S<sub>0</sub> were identified and investigated. The complex containing pyridyl exhibits green phosphorescence color, while the complex containing pyrazolyl exhibits orange color.</p> Graphical abstract <p></p>

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Computational study of optical, nonlinear optical, and phosphorescent properties of cyclometalated iridium heteroleptic complexes based on cyclophane

  • 期刊论文

  • 发表日期：

    2025年10月14日

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  • Mostefa Boumediene,
  • Houari Brahim,
  • Djebar Hadji,
  • Abdelkrim Guendouzi,
  • Abdelmadjid Guendouzi

摘要

In this work, geometrical, optical, nonlinear optical, and phosphorescence properties of two cyclometalated iridium heteroleptic complexes with general formula (C^N)2Ir(O^O), where C^N = (pCp-pyridyl)2Ir(acac) or (pCp-pyrazolyl)2Ir(acac) and (O^O) = acetylacetonato (acac). The hyper-Rayleigh scattering first hyperpolarizability \({\beta }_{HRS}\) β HRS of both complexes at ground states (S0) and at the first triplet excited states (T1) were computed and compared. Electronic absorption transitions were investigated and assigned based on natural transition orbital analysis. The phosphorescence spectra of both complexes were simulated using the adiabatic Hessian/Franck–Condon approach taking in account temperature effects (T = 77 K and 298 K). The normal modes involved in the electronic transition T1−S0 were identified and investigated. The complex containing pyridyl exhibits green phosphorescence color, while the complex containing pyrazolyl exhibits orange color.

Graphical abstract