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Journal articles
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.
Cited literature [26 references]
https://hal-cea.archives-ouvertes.fr/cea-01496904
Contributor : Serge Palacin <>
Submitted on : Tuesday, March 28, 2017 - 9:33:14 AM
Last modification on : Saturday, July 3, 2021 - 12:14:14 AM
Long-term archiving on: : Thursday, June 29, 2017 - 4:23:12 PM
Contributor : Serge Palacin <>
Submitted on : Tuesday, March 28, 2017 - 9:33:14 AM
Last modification on : Saturday, July 3, 2021 - 12:14:14 AM
Long-term archiving on: : Thursday, June 29, 2017 - 4:23:12 PM
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paracest-final.pdf
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