Electrostatic surface potential analysis of the I3- ion in the gas phase, the condensed phase and a novel extrapolation to the solid state

Words in supramolecular chemistry: the ineffable advances of polyiodide chemistry

“…The existence of preferred directions and angles for interaction is already manifest from Fig. 7, yet thanks to the recent work by Esterhuysen and co-workers, 102 we can be more explicit and present the data superimposed on the theoretical ESP of isolated I 3 − , as in Fig. 8.…”

I–/I3– Redox-Assisted Synthesis and Properties of Low Dimensional, Mixed-Valent Gold Iodide Perovskite Derivatives

“…For instance, our calculations with models larger than that involving the five <100%-vdW-neighbor halopyridiniums were not successful. Considering that electrostatics play the major role in stabilizing the [AuI 2 ] − ···[AuI 4 ] − moiety in the solid-state, we applied a point charge model (pcm), as previously reported by Esterhuysen and co-workers for the triiodide dimer (I 3 – ···I 3 – ) that is unstable in the gas phase but stable in the crystalline state. Using this approach, we calculated the stabilization of the [AuI 2 – ···AuI 4 – ] unit as a whole (eq ; E pcf = potential energy of the point charge field) and the interaction energy between the Au I and Au III species (eq ) when placed in a field of point charges normalΔ E A u I 2 A u I 4 , S S = { E normalA normalu normalI 2 normalA normalu normalI 4 , normalp normalc normalm − E p c f } − E A u I 2 A u I 4 , g a s E int = E A u I 2 A u I 4 , p c m − { E normalA normalu …”

“…Since it is well-known that Mulliken charges are not accurate, all the halopyridnium atoms used in the NEDA model were replaced with point charges assigned from natural population analysis (NPA). Based on the point charge model, the calculated Δ E AuI 2 AuI 4 ,SS was ca.…”