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Pollet, R., Bonnet, C.S., Retailleau, P., Durand, P. and Tóth, E.

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

Inorganic Chemistry (2017) 56, 4317-4323

par Frapart - publié le

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.