Fig. 5: Density functional studies.

For clarity, only half of the DFT complexes are displayed in (d–f). a Computed molecular electrostatic potential surfaces (MEPS) for the [4MepyN–I–NpyMe4]⁺ complex in 4MePy-AgI and the [4MePyNO−I−ONPyMe4]⁺ complex in 1-AgI mapped on the 0.0004 e/bohr³isosurface of the electron density. The chemical structures of b (4MePy-Ag)₂, c 4MePy-AgI, d ½(1-Ag), e ½(1-AgI), and f 1/2(1*-AgI) displaying the AIM analysis data. The italicized numbers close to atoms/ions represent atomic charges in a.u. All calculations utilized the B3LYP functional, with Dunning’s cc-pVDZ basis set applied to hydrogen, carbon, and fluorine atoms, cc-pVTZ for nitrogen, oxygen, and sulfur, and aug-cc-pVTZ-PP basis sets for silver and iodine. Abbreviation: e = electron.