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Article Dans Une Revue Inorganica Chimica Acta Reviews Année : 2019

Deciphering preferred geometries of pyridylmethylamines-based complexes: A robust strategy combining NMR, DFT and X-ray

Benjamin Large
Maissa Meddeb
  • Fonction : Auteur
José Enrique Herbert Pucheta
  • Fonction : Auteur
Anne Gaucher
Marie Cordier
Corinne Gosmini
Audrey Auffrant
Damien Prim
  • Fonction : Auteur
  • PersonId : 841777

Résumé

The preparation of pyridylmethylamines (pma)-ZnBr2 and-CoBr2 complexes is described. Accurate structural informations in both solution and solid state have been obtained using an approach combining advanced NMR such as pure shift gradient-encoded selective refocusing (PS-GSERF) and conventional NOESY experiments, DFT calculations and X-ray analysis. The methodology developed has allowed a clear identification and characterization of preferred conformations and configurations at an atomic resolution. Our study has evidenced some key features of the overall 3D structure of pma-Zn and pma-Co complexes which shapes are set by the geometry of the metallacycle, the configuration of the sp 3 nitrogen atom, the equatorial position of the benzyl side arm as well as the preferred spatial arrangement of the chiral side arm with respect to the metallacycle.
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Dates et versions

hal-02351573 , version 1 (16-11-2020)

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Benjamin Large, Maissa Meddeb, José Enrique Herbert Pucheta, Anne Gaucher, Marie Cordier, et al.. Deciphering preferred geometries of pyridylmethylamines-based complexes: A robust strategy combining NMR, DFT and X-ray. Inorganica Chimica Acta Reviews, 2019, 498, pp.119070. ⟨10.1016/j.ica.2019.119070⟩. ⟨hal-02351573⟩
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