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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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Escudero,  Daniel
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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c5cp01884f1.pdf
(Supplementary material), 285KB

Citation

Escudero, D., Thiel, W., & Champagne, B. (2015). Spectroscopic and second-order nonlinear optical properties of Ruthenium(II) complexes: a DFT/MRCI and ADC(2) study. Physical Chemistry Chemical Physics, 17(29), 18908-18912. doi: 10.1039/C5CP01884F.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0028-E2DE-6
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.