Figure 1
(a) Appel salt structure; (b) electrostatic potential φESP(r); (c) potential acting on an electron in a molecule φPAEM(r); (d) exchange energy density per electron ɛx(r). All quantities are mapped on zero-flux surface (ZFS) of experimental electron density. Red arrow points at electrophilic site near the centre of S—S bond, bond paths are marked with thin green lines. [Views b, c and d are reprinted with permission of the International Union of Crystallography, from Bartashevich et al., 2021.] |