Contribution of Molecular Dynamics in pNMR for the Structural Determination of AnV and AnVI Complexes in Solution was written by Poulin-Ponnelle, Clovis;Duvail, Magali;Dumas, Thomas;Berthon, Claude. And the article was included in Inorganic Chemistry in 2022.COA of Formula: C4H12ClN The following contents are mentioned in the article:
In this study, we propose to use classical mol. dynamics (MD) coupled with 1H NMR spectroscopy to study the conformations of different actinyl AnVI (An = U, Np, and Pu) and AnV (An = Np) complexes with tetra-Et dyglicolamide (TEDGA) ligands in order to have a better representation of such complexes in solution Mol. 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 AnV and AnVI complexes with TEDGA exist in solution with different coordination modes, which is exptl. confirmed by 1H NMR and EXAFS spectroscopies. Furthermore, MD simulations provide addnl. 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. This study involved multiple reactions and reactants, such as Tetramethylammonium chloride (cas: 75-57-0COA of Formula: C4H12ClN).
Tetramethylammonium chloride (cas: 75-57-0) belongs to organic chlorides. Chlorinated organic compounds are found in nearly every class of biomolecules and natural products including alkaloids, terpenes, amino acids, flavonoids, steroids, and fatty acids. Alkyl chlorides readily react with amines to give substituted amines. Alkyl chlorides are substituted by softer halides such as the iodide in the Finkelstein reaction.COA of Formula: C4H12ClN
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics