3.1.2 | Electrostatic Potentials
Fig. 3 shows contour maps of the electrostatic potential for monomers
1-8. The σ-hole of the two iodine atoms in all nine monomers are
positive (see the blue region in Fig. 3). The VS, maxvalues for the two iodine atoms are listed in Table 2. The maximum
VS, max value of the nine monomers is 27.30
kJ·mol-1 for monomer 8. Monomers 5 and 6 had the
second and third largest VS, max values of 22.87
kJ·mol-1 and 22.32 kJ·mol-1respectively. The VS, max values for monomers 7(a) and
7(b) are the smallest among all monomers, which are 14.96
kJ·mol-1 and 15.18 kJ·mol-1,
respectively. Based on a comparison of all the studied monomers, the
iodine atom’s chemical environment most strongly affects the
electrostatic potential of iodine’s σ-hole.