AI Article Synopsis
- - NMR diffusometry has become popular in applied chemistry to study diffusion and complexation in both solids and liquids, but previous methods struggled with aggregates' shapes beyond simple formations like dimers.
- - Researchers have conducted a detailed analysis of how different shapes used in modeling affect the understanding of aggregation processes.
- - They introduced a new model called the SHIM approach, which doesn't rely on knowing the aggregates' shapes, enabling researchers to determine key equilibrium aggregation parameters such as the self-association constant and changes in enthalpy (ΔH) and entropy (ΔS) from NMR data.
Article 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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| http://dx.doi.org/10.1063/1.4913974 | DOI Listing |
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