Autor según el artículo: Ielasi G; Alcover G; Casellas J; de Graaf C; Orellana G; Reguero M

Departamento: Química Física i Inorgànica

Autor/es de la URV: De Graaf, Cornelis / Reguero de la Poza, Maria del Mar

Palabras clave: Solvent effects Solvent Ruthenium(ii) Ru(ii) polypyridyl complexes Pyrene Preferential solvation Polarity probes Photophysics Photochemistry Luminescence Fluorescence Dpi calculations Dft calculations Density-functional theory Complexes Charge-transfer

Resumen: © 2018 Elsevier Ltd Fluorescent polarity probes are usually based on intramolecular charge transfer excited states of selected dyes, the behavior of which in different solvents is traditionally rationalized by the well-known Lippert-Mataga treatment of the “general solvents effect”. Less often transition metal coordination complexes are used as luminescent probes, even though the spectroscopic properties of these dyes are usually dependent on the environment. This is the case of Ru(II) polypyridyls, which are good candidates to develop robust sensitive polarity probes because of their lowest-lying metal-to-ligand charge transfer triplet emissive state, provided their chelating ligands structure is judiciously tuned. The aim of this work has been to design a computational strategy to forecast the behavior of polarity-sensitive Ru(II) complexes without the need to prepare a large set of candidates. In particular, we have analysed a number of complexes derived from [Ru(bpy)3]2+ by introducing different pairs of substituents in the 4,4′ positions of one of the three equivalent 2,2′-bipyridine (bpy) moieties. In this way, we have investigated if a direct relationship may be established between the electronic features of the substituent and the Stokes shift sensitivity to the solvent polarity. Our computational data satisfactorily agree with our experimental results, but they demonstrate that only by explicitly performing the calculation of the Stokes shift in different media for each candidate, it is possible to select the best Ru(II) dyes to be used as polarity probes.

Áreas temáticas: Saúde coletiva Química Process chemistry and technology Materials science, textiles Materiais Interdisciplinar Geociências General chemical engineering Farmacia Engineering, chemical Engenharias iv Engenharias iii Engenharias ii Engenharias i Ciências biológicas ii Ciência de alimentos Chemistry, applied Chemical engineering (miscellaneous) Chemical engineering (all) Biotecnología Biodiversidade Astronomia / física

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 01437208

Direcció de correo del autor: coen.degraaf@urv.cat mar.reguero@urv.cat

Identificador del autor: 0000-0001-8114-6658 0000-0001-9668-8265

Fecha de alta del registro: 2023-02-22

Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion

Enlace a la fuente original: https://www.sciencedirect.com/science/article/abs/pii/S0143720818312518

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Dyes And Pigments. 162 168-176

Referencia de l'ítem segons les normes APA: Ielasi G; Alcover G; Casellas J; de Graaf C; Orellana G; Reguero M (2019). Computer-aided design of short-lived phosphorescent Ru(II) polarity probes. Dyes And Pigments, 162(), 168-176. DOI: 10.1016/j.dyepig.2018.10.015

DOI del artículo: 10.1016/j.dyepig.2018.10.015

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2019

Tipo de publicación: Journal Publications