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A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes

Ruthenium nitrosyl complexes are fascinating versatile photoactive molecules that can either undergo NO linkage photoisomerization or NO photorelease. The photochromic response of three ruthenium mononitrosyl complexes, trans-[RuCl(NO)(py)(4)](2+), trans-[RuBr(NO)(py)(4)](2+), and trans-(Cl,Cl)[RuCl...

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Autores principales: Sanz García, Juan, Talotta, Francesco, Alary, Fabienne, Dixon, Isabelle M., Heully, Jean-Louis, Boggio-Pasqua, Martial
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6151532/
https://www.ncbi.nlm.nih.gov/pubmed/28984831
http://dx.doi.org/10.3390/molecules22101667
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author Sanz García, Juan
Talotta, Francesco
Alary, Fabienne
Dixon, Isabelle M.
Heully, Jean-Louis
Boggio-Pasqua, Martial
author_facet Sanz García, Juan
Talotta, Francesco
Alary, Fabienne
Dixon, Isabelle M.
Heully, Jean-Louis
Boggio-Pasqua, Martial
author_sort Sanz García, Juan
collection PubMed
description Ruthenium nitrosyl complexes are fascinating versatile photoactive molecules that can either undergo NO linkage photoisomerization or NO photorelease. The photochromic response of three ruthenium mononitrosyl complexes, trans-[RuCl(NO)(py)(4)](2+), trans-[RuBr(NO)(py)(4)](2+), and trans-(Cl,Cl)[RuCl(2)(NO)(tpy)](+), has been investigated using density functional theory and time-dependent density functional theory. The N to O photoisomerization pathways and absorption properties of the various stable and metastable species have been computed, providing a simple rationalization of the photoconversion trend in this series of complexes. The dramatic decrease of the N to O photoisomerization efficiency going from the first to the last complex is mainly attributed to an increase of the photoproduct absorption at the irradiation wavelength, rather than a change in the photoisomerization pathways.
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spelling pubmed-61515322018-11-13 A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes Sanz García, Juan Talotta, Francesco Alary, Fabienne Dixon, Isabelle M. Heully, Jean-Louis Boggio-Pasqua, Martial Molecules Article Ruthenium nitrosyl complexes are fascinating versatile photoactive molecules that can either undergo NO linkage photoisomerization or NO photorelease. The photochromic response of three ruthenium mononitrosyl complexes, trans-[RuCl(NO)(py)(4)](2+), trans-[RuBr(NO)(py)(4)](2+), and trans-(Cl,Cl)[RuCl(2)(NO)(tpy)](+), has been investigated using density functional theory and time-dependent density functional theory. The N to O photoisomerization pathways and absorption properties of the various stable and metastable species have been computed, providing a simple rationalization of the photoconversion trend in this series of complexes. The dramatic decrease of the N to O photoisomerization efficiency going from the first to the last complex is mainly attributed to an increase of the photoproduct absorption at the irradiation wavelength, rather than a change in the photoisomerization pathways. MDPI 2017-10-06 /pmc/articles/PMC6151532/ /pubmed/28984831 http://dx.doi.org/10.3390/molecules22101667 Text en © 2017 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Sanz García, Juan
Talotta, Francesco
Alary, Fabienne
Dixon, Isabelle M.
Heully, Jean-Louis
Boggio-Pasqua, Martial
A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes
title A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes
title_full A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes
title_fullStr A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes
title_full_unstemmed A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes
title_short A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes
title_sort theoretical study of the n to o linkage photoisomerization efficiency in a series of ruthenium mononitrosyl complexes
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6151532/
https://www.ncbi.nlm.nih.gov/pubmed/28984831
http://dx.doi.org/10.3390/molecules22101667
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