Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study

Daniel Escudero; Walter Thiel; Benoît Champagne

doi:10.1039/c5cp01884f

Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study

Daniel Escudero, Walter Thiel, Benoît Champagne

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

In this communication we use the density functional theory-based multi-reference configuration interaction (DFT/MRCI) and the second-order algebraic diagrammatic construction (ADC(2)) methods to compute the spectroscopic and second-order nonlinear optical (NLO) properties of Ru(ii)-based NLO-phores. For some of the complexes, an appropriate treatment of doubly excited states is essential to correctly describe their spectroscopic and photochemical properties. Geometrical and solvent relaxation effects are also assessed. An adequate treatment of solvent effects seems critical for an accurate description of the NLO properties of these complexes.

langue originale	Anglais
Pages (de - à)	18908-18912
Nombre de pages	5
journal	Physical Chemistry Chemical Physics
Volume	17
Numéro de publication	29
Les DOIs	https://doi.org/10.1039/c5cp01884f
Etat de la publication	Publié - 7 août 2015

Accès au document

10.1039/c5cp01884f

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Subvention - Professeur de recherche Francqui
Nakano, M. & Castet, F.
1/09/12 → 31/12/15
Projet: Recherche
PAI n°P7/05 - FS2: Systèmes supramoléculaires fonctionnels (PAI P7/05)
Champagne, B., De Vos, D., Van der Auweraer, M., Jérôme, C., Lazzaroni, R., Marin, G., Jonas, A., Du Prez, F., Vanderzande, D., Van Tendeloo, G., Van Speybroeck, V., NENON, S. & STAELENS, N.
1/04/12 → 30/09/17
Projet: Recherche

Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensif
Equipement/installations: Plateforme technolgique

Contient cette citation

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AU - Thiel, Walter

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JF - Physical Chemistry Chemical Physics

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Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study

Résumé

Accès au document

Autres fichiers et liens

Empreinte digitale

Projets

Subvention - Professeur de recherche Francqui

PAI n°P7/05 - FS2: Systèmes supramoléculaires fonctionnels (PAI P7/05)

Équipement

Plateforme Technologique Calcul Intensif

Contient cette citation