Software Enables Surface Structure Determination

NMR-based distance measurement data and 3D structure
NMR-based distance measurement data for the Sc amidine complex shown on the top right is analyzed to reveal the 3D structure of the complex, shown on the bottom as both an overlay of structures, and probability ellipsoids.
Scientific Achievement

An open-source program was released that enables the 3D structure determination of surface sites.

Significance and Impact

The selectivity and activity of catalysts are intimately tied to the structure of the active site. Until recently, scientists could only speculate at the fine details of the structures of such active sites. This new software can analyze NMR distance measurement data to directly determine the 3D structure of catalytic sites and uncover unique structure-activity relationships.

Research Details
  • NMR data is used to measure interatomic distances.
  • The program (INTERFACES) uses this data to perform a structure search and reveal the most probable conformers.
  • Error analysis yields the closest approximation to crystallographic structures for surface sites.

Cunningham, J.; Perras, F. A. J. Magn. Reson. Open 2022, 12-13, 100066.