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Exploration of Uncharted 3PES Territory for [Ru(bpy)3]2+: A New 3MC Minimum Prone to Ligand Loss Photochemistry

Abstract : We have identified a new 3 MC state bearing two elongated RuN bonds to the same ligand in [Ru(bpy) 3 ] 2+. This DFT-optimized structure is a local minimum on the 3 PES. This distal MC state (3 MC cis) is destabilized by less than 2 kcal/mol with respect to the classical MC state (3 MC trans), and energy barriers to populate 3 MC cis and 3 MC trans from the 3 MLCT state are similar according to nudged elastic band minimum energy path calculations. Distortions in the classical 3 MC trans , i.e. elongation of two RuN bonds towards two different bpy ligands, are not expected to favour the formation of ligand-loss photoproducts. On the contrary, the new 3 MC cis could be particularly relevant in the photodegradation of Ru(II) polypyridine complexes
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Adrien Soupart, Fabienne Alary, Jean-Louis Heully, Elliott Paul, Isabelle Dixon. Exploration of Uncharted 3PES Territory for [Ru(bpy)3]2+: A New 3MC Minimum Prone to Ligand Loss Photochemistry. Inorganic Chemistry, American Chemical Society, 2018, 57, 6, pp.3192-3196. ⟨10.1021/acs.inorgchem.7b03229⟩. ⟨hal-01741450⟩

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