2024
DOI: 10.1002/jcc.27392
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Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT‐related properties

Pierraffaele Barretta,
Stefano Scoditti,
Daniele Belletto
et al.

Abstract: The outcomes of DFT‐based calculations are here reported to assess the applicability of two synthesized polypyridyl Ru(II) complexes, bearing ethynyl nile red (NR) on a bpy ligand, and two analogues, bearing modified‐NR, in photodynamic therapy. The absorption spectra, together with the non‐radiative rate constants for the S1 – Tn intersystem crossing transitions, have been computed for this purpose. Calculations evidence that the structural modification on the chromophore destabilizes the HOMO of the complexe… Show more

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