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Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effects

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Abstract

The present paper reports on a full quantum investigation of the optical properties of six Au(III) luminescent complexes. Among others, the most striking result concerns the reproduction of the luminescent spectra of two key complexes. These simulations are in very good agreement with the measured data when temperature effects are included in the computations. Vibrational modes involved in the emission signature are assigned for one complex. In this comprehensive approach, the model used is very complete and takes into account solvent effects and vibrational contributions to the electronic transitions among others.

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Acknowledgements

This research used resources of CCIPL (Centre de Calcul Intensif des Pays de Loire). Prof. Vincenzo Barone (SNS Pisa, Italy), who made available the VMS package developed in his laboratory, is greatly acknowledged. The authors thank Drs Kahina Bakhouche and Mohamed-Ali Benmensour for their helpful discussions. The authors are grateful to GENCI-IDRIS and GENCI-CINES for an allocation of computing time (Grant No. 2016-2017-080649).

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Authors and Affiliations

  1. Laboratoire de Physique et Chimie Quantique, Faculté des Sciences, Université Mouloud Mammeri, 15000, Tizi-Ouzou, Algeria

    Hayat Ayache & Aziz Elkechai

  2. Laboratoire de Thermodynamique et Modélisation Moléculaire, Faculté de Chimie, USTHB, 16111, Bab Ezzouar Alger, Algeria

    Hayat Ayache & Dalila Hammoutène

  3. CNRS, Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, BP 32229, 2 rue de la Houssiniere, 44322, Nantes Cedex 3, France

    Emmanuel Fritsch & Camille Latouche

  4. Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, Université de Rennes 1, Campus de Beaulieu, 35042, Rennes Cedex, France

    Abdou Boucekkine

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  1. Hayat Ayache
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  2. Dalila Hammoutène
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  4. Aziz Elkechai
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Correspondence to Abdou Boucekkine or Camille Latouche.

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Ayache, H., Hammoutène, D., Fritsch, E. et al. Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effects. Theor Chem Acc 136, 108 (2017). https://doi.org/10.1007/s00214-017-2135-6

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