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Theoretical investigation on orange-emitting cyclometalated platinum (II) complexes containing organosilyl/organocarbon-substituted 2-(2-thienyl)pyridine ligands

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Abstract

This paper presents a theoretical investigation of structural, optical, and phosphorescence properties of four cyclometalated Pt(II) complexes containing substituted 2-(2-thienyl)pyridine ligands using DFT and TD-DFT methods. Geometrical parameters of ground states were calculated and compared with available experimental data. Electronic absorptions were studied and assigned in terms of natural transition orbitals. Phosphorescence spectra have been simulated with adiabatic Hessian and adiabatic shift approaches according to the Franck–Condon approximation. Theoretical and experimental results agree and show that the four complexes exhibit two intense bands in orange region. Main normal modes involved in phosphorescence bands were analyzed and assigned.

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Acknowledgements

The authors thank the directorate general for scientific research and technological development (DGRSDT), the thematic research agency in science and technology (ATRST) for funding.

Funding

This work is part of Projets de Recherche Formation-Universitaire (PRFU, MESRS, Algeria) supported by the directorate general for scientific research and technological development (DGRSDT, www.dgrsdt.dz) and the thematic research agency in science and technology (ATRST, www.atrst.dz). PRFU code: B00L01UN200120190002.

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

    Hadj Mezouar & Houari Brahim

  2. Laboratoire d’études Physico-Chimiques, University of Saida-Dr Moulay Tahar, Saida, Algeria

    Hadj Mezouar

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  1. Hadj Mezouar
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Mezouar, H., Brahim, H. Theoretical investigation on orange-emitting cyclometalated platinum (II) complexes containing organosilyl/organocarbon-substituted 2-(2-thienyl)pyridine ligands. Photochem Photobiol Sci 21, 1041–1053 (2022). https://doi.org/10.1007/s43630-022-00192-5

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