Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate - insight into GdIII-OH2 bonding.

Published in: Acta crystallographica Section B, Structural science, crystal engineering and materials (2020)

The experimental charge-density distribution in [Gd(H2O)9](CF3SO3)3 has been analysed and compared with the theoretical density functional theory calculations. Although the Gd-OH2 bonds are mainly ionic, a covalent contribution is detectable when inspecting both the topological parameters of these bonds and the natural bond orbital results. This contribution originates from small electron transfer from the lone pairs of oxygen atoms to empty 5d and 6s spin orbitals of Gd3+.

Keyphrases

density functional theory
electron transfer
molecular dynamics
cystic fibrosis
solar cells
transition metal
ionic liquid
single molecule