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

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.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-E2DE-6 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-E2DF-4
Genre: Journal Article

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c5cp01884f1.pdf (Supplementary material), 285KB
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 Creators:
Escudero, Daniel1, Author           
Thiel, Walter1, Author           
Champagne, Benoît2, Author
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1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Laboratoire de Chimie Théorique (LCT), Unité de Chimie Physique Théorique et Structurale (UCPTS), Département de Chimie, Université de Namur, rue de Bruxelles, 61, 5000 Namur, Belgique, ou_persistent22              

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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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Language(s): eng - English
 Dates: 2015-03-312015-06-302015-07-012015-08-07
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C5CP01884F
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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 17 (29) Sequence Number: - Start / End Page: 18908 - 18912 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1