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 Contributor : Serge PalacinConnect in order to contact the contributor Submitted on : Tuesday, March 28, 2017 - 9:33:14 AM Last modification on : Sunday, May 15, 2022 - 12:54:29 PM Long-term archiving on: : Thursday, June 29, 2017 - 4:23:12 PM
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⟩