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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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Supplementary files

Article information


Submitted
31 Mar 2015
Accepted
30 Jun 2015
First published
01 Jul 2015

Phys. Chem. Chem. Phys., 2015,17, 18908-18912
Article type
Communication
Author version available

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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