ALGORITHM FOR ANALYSING THE NMR SIGNAL SHAPE TO DETERMINE THE ACTIVATION PARAMETERS OF MOLECULAR DYNAMICS OF PARAMAGNETIC LANTHANIDE COMPLEXES: CONFORMATIONAL DYNAMICS IN THULIUM COMPLEXES WITH A DOTA MACROCYCLIC LIGAND

We report a detailed description of the algorithm and the PC software to study molecular dynamics of lanthanide paramagnetic complexes by dynamic NMR using a signal-shape analysis procedure that takes into account the temperature change of lanthanide-induced shifts. As an example of applying this algorithm, we study the processes of conformational dynamics of complexes [Tm(H 2 O)(DOTA)] – due to the interconversion of conformers SAP and TSAP. The corresponding Gibbs free energy Δ G ≠ 298 is 65±2 kJ/mol, in agreement with previously reported data.