Shape-independent model (SHIM) approach for studying aggregation by NMR diffusometry

The Journal of Chemical Physics
Adrian A Hernandez SantiagoM P Evstigneev

Abstract

NMR diffusometry has been gaining wide popularity in various areas of applied chemistry for investigating diffusion and complexation processes in solid and aqueous phases. To date, the application of this method to study aggregation phenomena proceeding beyond the dimer stage of assembly has been restricted by the need for a priori knowledge of the aggregates' shape, commonly difficult to know in practice. We describe here a comprehensive analysis of aggregation parameter-dependency on the type and shape selected for modeling assembly processes, and report for the first time a shape-independent model (designated the SHIM approach), which may be used as an alternative in cases when information on aggregates' shapes is unavailable. The model can be used for determining equilibrium aggregation parameters from self-diffusion NMR data including equilibrium self-association constant and changes in enthalpy, ΔH, and entropy, ΔS.

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Citations

Jul 8, 2015·Journal of Magnetic Resonance·Maria OikonomouMarc-André Delsuc
Mar 10, 2016·Physical Chemistry Chemical Physics : PCCP·Maxim P EvstigneevIgor V Golovchenko
Apr 19, 2019·Chemistry : a European Journal·Francesco ZaccariaAlceo Macchioni
Apr 20, 2021·Chemistry : a European Journal·Arthur TurkinChristoph Lambert

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