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Vazart, F. & Latouche, C. (2015) Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes. Theor. Chem. Acc. 134 144.
Added by: Laurent Cournède (2016-03-10 18:36:40) |
| Type de référence: Article DOI: 10.1007/s00214-015-1737-0 Numéro d'identification (ISBN etc.): 1432-881X Clé BibTeX: Vazart2015 Voir tous les détails bibliographiques  |
Catégories: MIOPS Mots-clés: absorption-spectra, charge-transfer transitions, d6 Metal, effective core potentials, electron-transfer, excited-states, molecular calculations, Near IR, photophysical properties, pi-conjugated wires, Simulated phosphorescence, solar-cells, td-dft, Vibronic coupling Créateurs: Latouche, Vazart Collection: Theor. Chem. Acc. |
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Herein we report a comprehensive investigation on the luminescent properties of a Ru(II) and an Ir(III) (d(6) metal) complex using quantum mechanics. The investigated transition metal complexes are of large interest for biological and technological systems. They possess a singular emission signature above 700 nm and therefore are crucial targets for our simulation model. In this paper, we provide computations on geometric and electronic structure. We also assign the absorption band of one complex using the TD-DFT approach and we simulate the phosphorescence spectra of both taking into account the vibrational contributions to the electronic transitions. Our results are directly compared to experimental ones in order to assess and validate our protocol.
Added by: Laurent Cournède |