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Issue 29, 2015
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Spectroscopic and second-order nonlinear optical properties of Ruthenium(II) complexes: a DFT/MRCI and ADC(2) study

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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.

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

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The article was received on 31 Mar 2015, accepted on 30 Jun 2015 and first published on 01 Jul 2015


Article type: Communication
DOI: 10.1039/C5CP01884F
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 18908-18912
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    Spectroscopic and second-order nonlinear optical properties of Ruthenium(II) complexes: a DFT/MRCI and ADC(2) study

    D. Escudero, W. Thiel and B. Champagne, Phys. Chem. Chem. Phys., 2015, 17, 18908
    DOI: 10.1039/C5CP01884F

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