Chemistry of the 5g elements. Relativistic calculations on hexafluorides

Jean-Pierre Dognon (1, 2) , Pekka Pyykkö (3)

1 LSDRM - Laboratoire Structure et Dynamique par Résonance Magnétique (LCF)
2 LCMCE - Laboratoire de Chimie Moléculaire et de Catalyse pour l'Energie (ex LCCEF)
3 Department of Chemistry [Helsinki]

A Periodic System was proposed for the elements 1-172 by Pyykkö (Phys. Chem. Chem. Phys. 2011, 13, 161) on the basis of atomic and ionic calculations. In it, the elements 121-138 were nominally assigned to a 5g row. We now perform molecular, relativistic four-component DFT calculations and find that the hexafluorides of the elements 125-129 indeed enjoy occupied 5g states.

Domaines: Matériaux

Jean-Pierre Dognon, Pekka Pyykkö. Chemistry of the 5g elements. Relativistic calculations on hexafluorides. Angewandte Chemie International Edition, 2017, 56, pp.10132-10134. ⟨10.1002/anie.201701609⟩. ⟨cea-01515489⟩