Abstract : The proton-exchange process between water and a carbamate has been studied experimentally and theoretically in a lanthanide-based paramagnetic chemical exchange saturation transfer agent endowed with potential multimodality detection capabilities (optical imaging, or $T_1$ MRI for the Gd(III) analogue). In addition to an in-depth structural analysis by a combined approach (using X-ray crystallography, NMR, and molecular dynamics), our $\it ab initio$ simulation in aqueous solution sheds light on the reaction mechanism for this proton exchange, which involves structural Grotthuss diffusion.
https://hal-cea.archives-ouvertes.fr/cea-01496904
Contributeur : Serge Palacin
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Soumis le : mardi 28 mars 2017 - 09:33:14
Dernière modification le : mardi 26 mars 2019 - 17:52:04
Document(s) archivé(s) le : jeudi 29 juin 2017 - 16:23:12
