Contribution of Molecular Dynamics in pNMR for the Structural Determination of An^V and An^VI Complexes in Solution

In this study, we propose to use classical molecular dynamics (MD) coupled with ¹H NMR spectroscopy to study the conformations of different actinyl An^VI (An = U, Np, and Pu) and An^V (An = Np) complexes with tetra-ethyl dyglicolamide (TEDGA) ligands in order to have a better representation of such complexes in solution. Molecular dynamics simulations showed its effectiveness in interpreting the experiments by the calculation of geometric factors needed for the determination of magnetic properties of these complexes. We demonstrated that different conformations of the An^V and An^VI complexes with TEDGA exist in solution with different coordination modes, which is experimentally confirmed by ¹H NMR and EXAFS spectroscopies. Furthermore, MD simulations provide additional insights into the structures of complexes in solution since conformations with fast exchanges, which are not accessible from NMR experiments, have been observed by MD simulations.