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

Hayat Ayache (1) , Dalila Hammoutene (2) , Emmanuel Fritsch (3) , Aziz Elkechai (1) , Abdou Boucekkine (4) , Camille Latouche (3)

1 UMMTO - Université Mouloud Mammeri [Tizi Ouzou]
2 USTHB - Université des Sciences et de la Technologie Houari Boumediene = University of Sciences and Technology Houari Boumediene [Alger]
3 IMN - Institut des Matériaux Jean Rouxel
4 ISCR - Institut des Sciences Chimiques de Rennes

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.

Keywords: TD-DFT; Gold(III); Luminescence; Vibronic coupling; DFT; Temperature effects

Domains: Chemical Sciences

Hayat Ayache, Dalila Hammoutene, Emmanuel Fritsch, Aziz Elkechai, Abdou Boucekkine, et al.. Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effects. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (9), pp.108. ⟨10.1007/s00214-017-2135-6⟩. ⟨hal-01614776⟩