The three dimensional structure, orientation, and configuration of a supported Ir catalyst was determined with atomic precision; the first such demonstration for a supported complex.
Significance and Impact
Catalytic activity and selectivity depend to a large degree on the structure of the active site, in particular the
orientation of the ligands relative to the surface. Until now, these details were beyond the reach of all characterization tools.
- DNP-enhanced NMR spectroscopy is used to measure 13C-27Al distances between the ligands and the surface.
- The 3D configuration is then optimized to maximize the agreement with experiment.
- DFT structures were compared to NMR and EXAFS data to reveal the dominant configuration of the catalyst.
"Revealing the Configuration and Conformation of Surface Organometallic Catalysts with DNP-Enhanced NMR” FA Perras, AL Paterson, ZH Syed, AJ Kropf, DM Kaphan, M Delferro, M Pruski, J. Phys. Chem., C 2021, 125, 13433-13442.