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

Daniel Escudero, Walter Thiel, Benoît Champagne

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)18908-18912
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number29
DOIs
Publication statusPublished - 7 Aug 2015

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  • Subvention - Professeur de recherche Francqui

    Nakano, M. & Castet, F.

    1/09/1231/12/15

    Project: Research

  • PAI n°P7/05 - FS2: Functional Supramolecular Systems (FS2)

    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.

    1/04/1230/09/17

    Project: Research

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