Chemistry of the 5g Elements: Relativistic Calculations on Hexafluorides.

Published in: Angewandte Chemie (International ed. in English) (2017)

A Periodic System was proposed for the elements 1-172 by Pyykkö 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.

Keyphrases

density functional theory
molecular dynamics
molecular dynamics simulations
monte carlo
ionic liquid
drug discovery
crystal structure