Understanding Electronic Ligand Perturbation over Successive Metal-Based Redox Potentials in Mononuclear Ruthenium–Aqua Complexes

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Vaquer, Lydia
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Miró, Pere
orcId Sala Román, Xavier​ researcherId Sala Román, Xavier​ scopusId Sala Román, Xavier​ ​
Sala Román, Xavier
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Bozoglian, Fernando
​ ​ scopusId Masllorens i Llinàs, Ester​ ​
Masllorens i Llinàs, Ester
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Benet Buchholz, Jordi
orcId Fontrodona, Xavier​ ​ scopusId Fontrodona, Xavier​ ​
Fontrodona, Xavier
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Parella Coll, Teodor
orcId Romero García, Isabel​ researcherId Romero García, Isabel​ scopusId Romero García, Isabel​ ​
Romero García, Isabel
orcId Roglans i Ribas, Anna​ researcherId Roglans i Ribas, Anna​ scopusId Roglans i Ribas, Anna​ ​
Roglans i Ribas, Anna
orcId Rodríguez Pizarro, Montserrat​ researcherId Rodríguez Pizarro, Montserrat​ ​ ​
Rodríguez Pizarro, Montserrat
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Bo, Carles
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Llobet Dalmases, Antoni
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A family of new ruthenium complexes containing a combination of polypyridyl and carbene ligands has been prepared and characterized from structural, spectroscopic, and redox viewpoints both experimentally and computationally. Interestingly, a correlation between ΔE1/2, defined as the difference between E1/2(RuIV/III) and E1/2(RuIII/II), and the activity and selectivity of some catalytic oxidation processes has been clearly established. A density functional theory study on the synthesized species has been carried out revealing a correlation between the number of carbene ligands and ΔE1/2, and consequently with the RuIII disproportionation. The reactivity of these complexes has been tested with regard to the electrocatalytic oxidation of benzyl alcohol. ​
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