In this project, we propose to further improve hosts for flexible organic guest molecules to impose conformational restrictions onto these, with the aim of determining their relative stereochemistry in the presence of multiple stereocenters. This is done by a combination of conformational analysis and high resolution NMR spectroscopy. Calculation of test populations for the bound guest is followed by prediction of nuclear Overhauser effects (NOEs) and scalar coupling constants (J). In a NAMFIS (NMR Analysis of Molecular Flexibility in Solution) analysis, the predicted parameters are then matched against experimental ones to obtain the actual conformational equilibrium and stereochemistry of the guest molecules.
We are now screening various metals to reveal, in combination with porphyrins of different electron density due to their substitution pattern, the optimal metalloporphyrin for binding of ligands (guest molecules) with oxygen-containing functional groups.
Initially this has been done using a "small" allocation, but it has now turned out that the DFT calculations require more resources to be finished within a reasonable time (the PhD student running the project will have to defend her PhD thesis in spring 2019).