Low-Temperature Observation of the Excited-State Decay of Ruthenium-(Mono-2,2':6',2â³-Terpyridine) Ions with Innocent Ligands: DFT Modeling of an 3MLCT-3MC Intersystem Crossing Pathway.
ACS Omega
; 8(12): 11623-11633, 2023 Mar 28.
Article
em En
| MEDLINE
| ID: mdl-37008138
ABSTRACT
The synthesis, electrochemistry, and photophysical characterization of five 2,2'6',2â³-terpyridine ruthenium complexes (Ru-tpy complexes) is reported. The electrochemical and photophysical behavior varied depending on the ligands, i.e., amine (NH3), acetonitrile (AN), and bis(pyrazolyl)methane (bpm), for this series of Ru-tpy complexes. The target [Ru(tpy)(AN)3]2+ and [Ru(tpy)(bpm)(AN)]2+ complexes were found to have low-emission quantum yields in low-temperature observations. To better understand this phenomenon, density functional theory (DFT) calculations were performed to simulate the singlet ground state (S0), Te, and metal-centered excited states (3MC) of these complexes. The calculated energy barriers between Te and the low-lying 3MC state for [Ru(tpy)(AN)3]2+ and [Ru(tpy)(bpm)(AN)]2+ provided clear evidence in support of their emitting state decay behavior. Developing a knowledge of the underlying photophysics of these Ru-tpy complexes will allow new complexes to be designed for use in photophysical and photochemical applications in the future.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
ACS Omega
Ano de publicação:
2023
Tipo de documento:
Article