Paramagnetic Probe for Solution State Interaction

Important results from the project

This project contributed to the development of an exceptionally sensitive method for 3D characterisation of bonding in solution. Goals have been the establishment of a viable synthetic route, the development & application of methods for characterisation of the model systems & their complexes, the creation & evaluation of models, furnishing of methods for data collection & processing as well as application of the developed method on analytical targets. As those, halogen bonding & coin-metal complexes have been studied featuring different characteristics of stability & dynamics.

Expected long term effects

Paramagnetic tags were applied as structural probes for small molecules via NMR spectroscopy. The method was applied to study coin-metal complexes and is expected to be widely applicable. The extractable details increase with the amount data available and decrease with increasing dynamics. Studies of halogen bond complexes provided valuable insights into equilibria and driving forces of weak bonding effects. This project provided valuable insights into halogen bonding as well as a sensitive widely applicable paramagnetic probe for solution-state interactions.

Approach and implementation

Iterative structural design and synthesis lead to a rigid and versatile paramagnetic probe that has been applied to study various targets including halogen bonding and transition metal complexes. A theoretical method has been developed to extract the structural information from the spectroscopic data, and to model the underlying systems as well as to extract accurate structural information. This work has been possible through access to state-of-the art NMR infrastructure provided at the ´NMR-Uppsala´ and at the ´Swedish NMR Centre´.