title: Shape-independent model (SHIM) approach for studying aggregation by NMR diffusometry.
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.
authors.affiliation: Department of Physics and Mathematics, Faculty of Chemistry, Autonomous University of Puebla, Puebla CP 72570, Mexico.
authors.forename: Adrian A
authors.initials: AA
authors.lastname: Hernandez Santiago
authors.affiliation: Department of Biology and Chemistry, Belgorod State University, Belgorod 308015, Russia.
authors.forename: Anatoly S
authors.initials: AS
authors.lastname: Buchelnikov
authors.affiliation: Department of Physics, Sevastopol State University, Universitetskaya str.33, Sevastopol 299053, Ukraine.
authors.forename: Maria A
authors.initials: MA
authors.lastname: Rubinson
authors.affiliation: Department of Physics of Biological Systems, Institute of Physics of the National Academy of Sciences of Ukraine, Prospect Nauky 46, Kiev-28 03680, Ukraine.
authors.forename: Semen O
authors.initials: SO
authors.lastname: Yesylevskyy
authors.affiliation: WestCHEM, Department of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow G1 1XL, United Kingdom.
authors.forename: John A
authors.initials: JA
authors.lastname: Parkinson
authors.affiliation: Department of Biology and Chemistry, Belgorod State University, Belgorod 308015, Russia.
authors.forename: Maxim P
authors.initials: MP
authors.lastname: Evstigneev
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry; D004058:Diffusion; D057446:Hydrodynamics; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D013816:Thermodynamics
chemical_list: D056831:Coordination Complexes