3D Structures of Single Site Catalysts From the Ground Up

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Visual 3D structures of the grafted Sc amidinate complex
Comparison of the 3D structures of the grafted Sc amidinate complex as predicted using periodic DFT (a) as well as the experimental structure determined using the method from this paper (b), depicted as an overlay of experimentally-consistent conformations. The structures are shown from their side (i) as well as from the top (ii). 
Scientific Achievement

A robust method for determining the 3D structures of arbitrary silica-supported molecules is developed.

Significance and Impact

Previously, only the chemical identities of supported species were accessible, limiting efforts in designing catalytic active sites. The orientation, conformation, and coordination geometries of metal complexes can now all be determined with relative ease, opening new routes to the tuning of catalyst selectivity.

Research Details
  • Complexes are grafted to a 29SiO2 support.
  • 13C,15N{29Si} distance measurements are performed to orient ligands relative to the surface.
  • A distance geometry algorithm is used to determine detailed 3D structures from supported metal complexes.

FA Perras, U Kanbur, AL Paterson, P Chatterjee, II Slowing, AD Sadow, “Determining the Three-Dimensional Structures of Silica-Supported Metal Complexes from the Ground Up," Inorg Chem  2021.