Plugging the <sup>3</sup> MC Sink in Ru <sup>II</sup> ‐Based Photocatalysts

نویسندگان

چکیده

Quantum chemical methods have been utilised to explore the kinetics and thermodynamics of a prominent charge recombination pathway in series RuII based molecular photocatalysts. Selective tuning coordination sphere, replacing tbbpy ligands hydrogen evolving parent photocatalyst with electron rich, biimidazole ligands, promotes unidirectional transfer towards bridging ligand during initial photoexcitation. These electronic effects are also significant triplet manifold, where predicted rate undesired deactivation process from 3MLCT state on 3MC ruthenium centre, is decreased relative complex, by 1–2 orders magnitude, alongside decrease coupling. This design methodology could be promote targeted (light-driven) pathways, as well potentially reduce pathways commonly used polypyridyl-based photocentres, thus enhancing quantum efficiency light driven catalysis.

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ژورنال

عنوان ژورنال: Chemcatchem

سال: 2023

ISSN: ['1867-3899', '1867-3880']

DOI: https://doi.org/10.1002/cctc.202201489