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Résumé
The first hyperpolarizability (β) of [Ru-(NH )(4-AcPhQ)] and of its oxidized form [Ru-(NH)(4-AcPhQ)], previously synthesized and characterized by Coe and co-workers by means of hyper-Rayleigh scattering measurements, has been calculated using time-dependent density functional theory and analyzed resorting to the summation-over-states scheme. Besides confirming a β contrast of at least one order of magnitude, calculations point out the key role of the metal-to-ligand charge transfer state, which is responsible for the larger β response of the reduced Ru(II) form. Results also evidence the small contribution to β of the higher-energy intra-ligand charge transfer excited states, as well as the small changes of the depolarization ratio upon oxidation.
langue originale | Anglais |
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Pages (de - à) | 42-46 |
Nombre de pages | 5 |
journal | Chemical Physics Letters |
Volume | 574 |
Les DOIs | |
Etat de la publication | Publié - 14 juin 2013 |
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Examiner les sujets de recherche de « Theoretical investigation of the first hyperpolarizability redox-switching in a ruthenium complex ». Ensemble, ils forment une empreinte digitale unique.Projets
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique
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