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- W2024909738 endingPage "8257" @default.
- W2024909738 startingPage "8257" @default.
- W2024909738 abstract "The thermodynamics of protonation of trans-[ReVO2L2]+ (L = aliphatic di and polyamines) complexes in aqueous solution was studied by using experimental and theoretical approaches. The complexes containing diamines undergo protonation on the oxo ligands, whereas those containing polydentate amines protonate on uncoordinated amino groups. The protonation reactions were studied experimentally by microcalorimetric techniques, in all cases exothermic with |ΔH°| ranging from 7 to 50 kJ/mol. For complexes containing diamines, the exothermicity was in concordance with the basicities in some cases, while in others no systematic behaviour was found. For complexes with polydentate amines, the enthalpy dominates with a modest influence on the entropy. Theoretically, Density Functional Theory (DFT) methods were employed in the gas phase, and bulk solvent effects were treated by means of the Polarizable Continuum Model. Direct solute–solvent effects were considered adding explicit water molecules. The enthalpy change calculated in the gas phase was in marked disagreement with the experimental results due to the relevancy of solvation/desolvation processes. The explicit inclusion of water molecules led to a good improvement. A discrete-continuum model was also employed, for which ΔG° was overestimated in all cases. Further investigations, both experimental and theoretical are necessary to get a more complete picture of the proton transfer reactions of these complexes. The experimental values herein determined constitute the first step to construct a set of data to which it is possible to benchmark new theoretical approaches to compute the thermodynamics of proton transfer reactions of metal complexes in aqueous solution." @default.
- W2024909738 created "2016-06-24" @default.
- W2024909738 creator A5015771566 @default.
- W2024909738 creator A5032153581 @default.
- W2024909738 creator A5049787097 @default.
- W2024909738 creator A5073601826 @default.
- W2024909738 creator A5083833073 @default.
- W2024909738 date "2009-01-01" @default.
- W2024909738 modified "2023-09-25" @default.
- W2024909738 title "Thermodynamic study of proton transfer reactions of Re(V) trans-dioxocomplexes in aqueous solution" @default.
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