Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements

Thompson, Niklas B.; Mulfort, Karen L.; Tiede, David M.

doi:10.1107/s2052252524003282

Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements

Journal Article · Wed May 01 00:00:00 EDT 2024 · IUCrJ

DOI:https://doi.org/10.1107/s2052252524003282· OSTI ID:2345072

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Argonne National Laboratory (ANL), Argonne, IL (United States)

Appreciating that the role of the solute–solvent and other outer-sphere interactions is essential for understanding chemistry and chemical dynamics in solution, experimental approaches are needed to address the structural consequences of these interactions, complementing condensed-matter simulations and coarse-grained theories. High-energy X-ray scattering (HEXS) combined with pair distribution function analysis presents the opportunity to probe these structures directly and to develop quantitative, atomistic models of molecular systems in situ in the solution phase. However, at concentrations relevant to solution-phase chemistry, the total scattering signal is dominated by the bulk solvent, prompting researchers to adopt a differential approach to eliminate this unwanted background. Though similar approaches are well established in quantitative structural studies of macromolecules in solution by small- and wide-angle X-ray scattering (SAXS/WAXS), analogous studies in the HEXS regime—where sub-ångström spatial resolution is achieved—remain underdeveloped, in part due to the lack of a rigorous theoretical description of the experiment. To address this, herein we develop a framework for differential solution scattering experiments conducted at high energies, which includes concepts of the solvent-excluded volume introduced to describe SAXS/WAXS data, as well as concepts from the time-resolved X-ray scattering community. Our theory is supported by numerical simulations and experiment and paves the way for establishing quantitative methods to determine the atomic structures of small molecules in solution with resolution approaching that of crystallography.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2345072

Alternate ID(s):: OSTI ID: 2470201
OSTI ID: 2502018

Journal Information:: IUCrJ, Journal Name: IUCrJ Journal Issue: 3 Vol. 11; ISSN 2052-2525

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements

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