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

Literature Information

Publication Date 2015-07-01
DOI 10.1039/C5CP01884F
Impact Factor 3.676
Authors

Daniel Escudero, Walter Thiel, Benoît Champagne


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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