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Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands

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Abstract

In this work, the geometrical, optical, and phosphorescence properties of four complexes with general formula [dRpypy—C(OCH3)R′—dRpypy]Pt, with Pt-1 (R = F, R′ = methyl), Pt-2 (R = F, R′ = hexyl), Pt-3 (R = methoxy, R′ = methyl) and Pt-4 (R = methoxy, R′ = hexyl), were studied using the B3PW91 and TD-B3PW91 methods. The effect of the double substitution R and R′ on the electronic properties of the four complexes has been investigated. Replacing the two fluorine atoms with the two methoxy groups modifies the shape of the UV–vis spectra and red shift the phosphorescence spectra, while the substituents on the linker R′ do not induce changes in both absorption and phosphorescence spectra. Normal modes involved in the vibronic structure were identified and analyzed using adiabatic Hessian approaches according to the Franck–Condon approximation. The computed phosphorescence wavelengths agree with the observed ones and indicate that the fluorinated complexes exhibit a bright light blue color, while the methoxy complexes display a light spring green color. Further, temperature effects on simulated phosphorescence spectra were studied.

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Acknowledgements

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: B00L01UN200120230005. All the authors thank DGRSDT. This research used resources of Laboratory of Chemistry: Synthesis, properties and applications (LCSPA), University of Saida—Dr Moulay Tahar (Algeria).

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Authors and Affiliations

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

    Hadj Mezouar, Houari Brahim, Mostefa Boumediene, Fatima Yahia Cherif, Djebar Hadji & Abdelkrim Guendouzi

  2. Faculty of Material Sciences, University of Tiaret – Ibn Khaldoun, Tiaret, Algeria

    Mostefa Boumediene & Djebar Hadji

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  1. Hadj Mezouar
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Contributions

HM contributed to Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Resources, Software, Visualization, and Writing—original draft. HB and DH contributed to Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing—original draft, and Writing—review and editing. MB and FYC contributed to Conceptualization, Data curation, Formal analysis, Methodology, Resources, Software, Validation, and Visualization. AG contributed to Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, and Writing—review and editing.

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Correspondence to Houari Brahim.

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Mezouar, H., Brahim, H., Boumediene, M. et al. Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands. Theor Chem Acc 143, 33 (2024). https://doi.org/10.1007/s00214-024-03107-y

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