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

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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