Publication detail

Dinuclear Ruthenium(II)-Pyrrolide Complexes Linked by Different Organic Units as PDT Photosensitizers: Computational Study of the Linker Influence on the Photophysical Properties

BUTERA, V. MAZZONE, G. DETZ, H.

Original Title

Dinuclear Ruthenium(II)-Pyrrolide Complexes Linked by Different Organic Units as PDT Photosensitizers: Computational Study of the Linker Influence on the Photophysical Properties

Type

journal article in Web of Science

Language

English

Original Abstract

A new family of bis[pyrrolyl Ru(II)] triad scaffolds, consisting of two [Ru(bpy)(2)](2+) centers separated by a variety of organic linkers, has been recently reported as efficient compounds for in vitro photodynamic therapy (PDT). Among all the complexes, the one carrying the pyrenyl group in the organic linker, namely 4 h, has emerged as an extremely potent photosensitizer for in vitro PDT. Here, we present a computational study based on both DFT and TDA-TDDFT methods, to investigate the photochemical properties of this promising complex. In order to evaluate the influence of the organic chromophore on the photochemical properties, our investigation was further extended to the complex 4 e, whose linker includes the benzothiadiazole group, which has yielded the longest-wavelength absorption maxima overall (but with a reduced intensity compared to 4 h). Eventually, the role of the second [Ru(bpy)(2)](2+) moiety was evaluated by comparison with the mononuclear complex.

Keywords

density functional calculations; organic linkers; photodynamic therapy; ruthenium; spin-orbit coupling; PDT=photodynamic therapy

Authors

BUTERA, V.; MAZZONE, G.; DETZ, H.

Released

1. 10. 2022

Publisher

WILEY-V C H VERLAG GMBH

Location

WEINHEIM

ISBN

2367-0932

Periodical

ChemPhotoChem

Year of study

6

Number

10

State

Federal Republic of Germany

Pages from

e202200094

Pages count

10

URL

https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cptc.202200094

BibTex

@article{BUT179259,
  author="Valeria {Butera} and Gloria {Mazzone} and Hermann {Detz}",
  title="Dinuclear Ruthenium(II)-Pyrrolide Complexes Linked by Different Organic Units as PDT Photosensitizers: Computational Study of the Linker Influence on the Photophysical Properties",
  journal="ChemPhotoChem",
  year="2022",
  volume="6",
  number="10",
  pages="10",
  doi="10.1002/cptc.202200094",
  issn="2367-0932",
  url="https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cptc.202200094"
}