NMR crystallography combines the complementary techniques of solid-state NMR, powder diffraction and computational chemistry. While diffraction experiments reveal topological data, sold-state NMR unravels connections, distances and orientation relations on local and intermediate length scales. Molecular modelling and quantum chemical simulations help to create meaningful model structures. By this we intend to improve structure elucidation of semi- or microcrystalline materials as well as partially ordered compounds which are all rather difficult to investigate via the standard analytical methods. A broad variety of materials can be investigated by our approach.
Currently we study a broad range of different materials like e.g. benzene bis- and trisamides that form 1 or dimensional structures and thus do not grow single crystals suitable for single x-ray diffraction spectroscopy. Another topic are microcrystalline carbon nitride materials like melem-melamine adduct phases or condensed carbon nitride networks like poly triazine imide (PTI). We also examine the structure of micro porous metal organic framework compounds like MIL53 or CAU1.
a) Deuteron NMR of a pillared clay to unravel the pillar dynamic.
b) 15N-15N spin-diffusion (RFDR) of the carbon nitride (PTI) for validating distances and phase homogeniety.
c) Refining the linker orientation in the MOF CAU1 based on 1H-1H spin diffusion