Dinuclear Ruthenium(II)-Pyrrolide Complexes Linked by Different Organic Units as PDT Photosensitizers: Computational Study of the Linker Influence on the Photophysical Properties
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F22%3APU145649" target="_blank" >RIV/00216305:26620/22:PU145649 - isvavai.cz</a>
Výsledek na webu
<a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cptc.202200094" target="_blank" >https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cptc.202200094</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cptc.202200094" target="_blank" >10.1002/cptc.202200094</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Dinuclear Ruthenium(II)-Pyrrolide Complexes Linked by Different Organic Units as PDT Photosensitizers: Computational Study of the Linker Influence on the Photophysical Properties
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
Dinuclear Ruthenium(II)-Pyrrolide Complexes Linked by Different Organic Units as PDT Photosensitizers: Computational Study of the Linker Influence on the Photophysical Properties
Popis výsledku anglicky
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.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10402 - Inorganic and nuclear chemistry
Návaznosti výsledku
Projekt
<a href="/cs/project/LM2018110" target="_blank" >LM2018110: Výzkumná infrastruktura CzechNanoLab</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2022
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
ChemPhotoChem
ISSN
2367-0932
e-ISSN
—
Svazek periodika
6
Číslo periodika v rámci svazku
10
Stát vydavatele periodika
DE - Spolková republika Německo
Počet stran výsledku
10
Strana od-do
„e202200094“-„“
Kód UT WoS článku
000819194700001
EID výsledku v databázi Scopus
2-s2.0-85133134517