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Ayache, H., Hammoutene, D., Fritsch, E., Elkechai, A., Boucekkine, A. & Latouche, C. (2017) Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effects. Theoretical Chemistry Accounts, 136 108.
Added by: Richard Baschera (2017-10-24 13:30:33) Last edited by: Richard Baschera (2017-10-24 13:52:16) |
| Type de référence: Article DOI: 10.1007/s00214-017-2135-6 Numéro d'identification (ISBN etc.): 1432-881X Clé BibTeX: Ayache2017 Voir tous les détails bibliographiques  |
Catégories: INTERNATIONAL, MIOPS Créateurs: Ayache, Boucekkine, Elkechai, Fritsch, Hammoutene, Latouche Collection: Theoretical Chemistry Accounts |
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| Résumé |
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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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