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

Adrian A. Hernandez Santiago, Anatoly S. Buchelnikov, Maria A. Rubinson, Semen O. Yesylevskyy, John A. Parkinson, Maxim P. Evstigneev

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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-model), which may be used as an alternative in cases when information on aggregates’ shapes are 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.
Original languageEnglish
Article number104202
Number of pages12
JournalJournal of Chemical Physics
Volume142
Issue number10
Early online date13 Mar 2015
DOIs
Publication statusPublished - 2015

Keywords

  • NMR diffusometry
  • aggregation
  • self-diffusion
  • enthalpy
  • entropy

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    Santiago, A. A. H., Buchelnikov, A. S., Rubinson, M. A., Yesylevskyy, S. O., Parkinson, J. A., & Evstigneev, M. P. (2015). Shape-independent model (SHIM) approach for studying aggregation by NMR diffusometry. Journal of Chemical Physics, 142(10), [104202]. https://doi.org/10.1063/1.4913974