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Proton-exchange in a paramagnetic chemical exchange saturation transfer agent from experimental studies and ab initio metadynamics simulation

Rodolphe Pollet 1, * Celia ́ Bonnet 2 Pascal ́ Retailleau 3 Philippe ́ Durand 3 Éva Tóth 2 
* Corresponding author
1 LSDRM - Laboratoire Structure et Dynamique par Résonance Magnétique (LCF)
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
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.
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Rodolphe Pollet, Celia ́ Bonnet, Pascal ́ Retailleau, Philippe ́ Durand, Éva Tóth. Proton-exchange in a paramagnetic chemical exchange saturation transfer agent from experimental studies and ab initio metadynamics simulation. Inorganic Chemistry, American Chemical Society, 2017, 56, pp.4317-4323. ⟨10.1021/acs.inorgchem.6b02773⟩. ⟨cea-01496904⟩

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