Deciphering the Conformational Choreography of Zinc Coordination Complexes with Standard and Novel Proton NMR Techniques Combined with DFT Methods

J.E. Herbert Pucheta (1) , Damien Prim (2) , Jean-Michel Gillet (3) , Jonathan Farjon (1)

1 ICMMO - Institut de Chimie Moléculaire et des Matériaux d'Orsay
2 ILV - Institut Lavoisier de Versailles
3 SPMS - Laboratoire Structures, Propriétés et Modélisation des solides

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– ZnII model complex is presented. Novel 1H NMR tools such as T1-filtered selective exchange spectroscopy and pure shifted gradient-encoded selective refocusing as well as classical 2D (1H–1H) exchange spectroscopy, diffusion-ordered spectroscopy and T1(1H) measurements, in combination with density functional theory methods allow the full conformational dynamics of a pyridylmethylamine–ZnII complex to be revealed. Four conformers and two families of complexes depending on the hydration states are elucidated.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

J.E. Herbert Pucheta, Damien Prim, Jean-Michel Gillet, Jonathan Farjon. Deciphering the Conformational Choreography of Zinc Coordination Complexes with Standard and Novel Proton NMR Techniques Combined with DFT Methods. ChemPhysChem, 2016, 17, pp.1-13. ⟨10.1002/cphc.201501114⟩. ⟨hal-01284483⟩