title: Deciphering the Conformational Choreography of Zinc Coordination Complexes with Standard and Novel Proton NMR Techniques Combined with DFT Methods.
abstract: The presence of water has been shown to deeply impact the stability and geometry of Zn complexes in solution. Evidence for tetra- and penta-coordinated species in a pyridylmethylamine-Zn(II) model complex is presented. Novel (1) H NMR tools such as T1 -filtered selective exchange spectroscopy and pure shifted gradient-encoded selective refocusing as well as classical 2D ((1) H-(1) H) exchange spectroscopy, diffusion-ordered spectroscopy and T1 ((1) H) measurements, in combination with density functional theory methods allow the full conformational dynamics of a pyridylmethylamine-Zn(II) complex to be revealed. Four conformers and two families of complexes depending on the hydration states are elucidated.
authors: Université Paris-Sud, équipe de RMN en milieu orienté, Institut de Chimie Moléculaire et des Matériaux d'Orsay (ICMMO), UMR CNRS 8182, bât. 410, Université Paris-Saclay, Rue du doyen Georges Poitou, 91405, Orsay Cedex, France.
authors: Jose Enrique Herbert
authors: JE
authors: Pucheta
authors: Université de Versailles Saint-Quentin-en-Yvelines, Institut Lavoisier de Versailles UMR CNRS 8180, Université Paris-Saclay, 45 avenue des Etats-Unis, 78035, Versailles Cedex, France. damien.prim@uvsq.fr.
authors: Damien
authors: D
authors: Prim
authors: Laboratoire Structures, Propriétés et Modélisation des Solides, UMR 8580, Université Paris-Saclay-École CentraleSupelec, CNRS-Grande Voie des Vignes, 92295, Châtenay-Malabry Cedex, France.
authors: Jean Michel
authors: JM
authors: Gillet
authors: Université Paris-Sud, équipe de RMN en milieu orienté, Institut de Chimie Moléculaire et des Matériaux d'Orsay (ICMMO), UMR CNRS 8182, bât. 410, Université Paris-Saclay, Rue du doyen Georges Poitou, 91405, Orsay Cedex, France. jonathan.farjon@u-psud.fr.
authors: Jonathan
authors: J
authors: Farjon
keywords: DFT methods; NMR spectroscopy; chemical exchange; conformational exchange; zinc