INTERFACES. A Program for Determining the 3D Structures of Surfaces Sites Using NMR Data

Cunningham, James; Perras, Frédéric A.

doi:10.1016/j.jmro.2022.100066

Title: INTERFACES. A Program for Determining the 3D Structures of Surfaces Sites Using NMR Data

Journal Article · 08 August 2022 · Journal of Magnetic Resonance Open

DOI: https://doi.org/10.1016/j.jmro.2022.100066 · OSTI ID:1881900

Cunningham, James ^[1];

^[1]

Ames Lab., Ames, IA (United States)

Dynamic nuclear polarization surface enhanced NMR spectroscopy has enabled the determination of high-resolution structures from surface-supported molecules, including singlesite heterogeneous catalysts. Structure determinations have largely mimicked the approaches used in biomolecular NMR spectroscopy, namely, using distance measurements to constrain a conformational search. These early demonstrations made use of purpose-built software, which has limited the adoption of the technique. Herein, we describe the open-source program INTERFACES (Interpret NMR to Elucidate or Reconstruct the Full Atomistic Configurations of External Surfaces) which automates the analysis of RE(SP)DOR data as well as the structure determination for surface sites. Distances, angles, dihedral angles, complex orientation, and distance from the support can all be sampled to find all structures that agree with the experimental data. A χ² metric is used to define the error ranges of the REDOR fits and produce structures with an arbitrary level of confidence. Structural solutions are then provided as both overlays and ORTEP-like probability ellipsoids.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

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

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1881900

Report Number(s):: IS-J-10,866

Journal Information:: Journal of Magnetic Resonance Open, Journal Name: Journal of Magnetic Resonance Open Vol. 12-13; ISSN 2666-4410

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
Dynamic Nuclear Polarization
Heterogeneous Catalysis
REDOR
Solid-State NMR
Structure Determination
Surface Science

Title: INTERFACES. A Program for Determining the 3D Structures of Surfaces Sites Using NMR Data

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