Skip to main content
. 2017 Jul 17;8(9):6594–6600. doi: 10.1039/c7sc02472j

Fig. 7. Plots of the deformation densities Δρ (isocontour 0.002 a.u.) of the pairwise σ orbital interactions between the argon and boron oxide cations in the [ArB3O4]+, [ArB3O5]+, [ArB4O6]+ and [ArB5O7]+ cations and the pairwise interaction orbitals, the LUMO of bare cations and HOMO of the argon atom. The orbital interaction energies and the fragments’ orbital energies were calculated at the BP86/TZ2P level. The charge flow of the σ orbital interactions is red to blue.

Fig. 7