Аннотация:A quantitative model to estimate bond order indices in molecular crystals is proposed for
bound iodine atom I—X/I…X, where X = I, N, S. The model is based on a quantitative rela-
tionship between electron delocalization indices and bond orders. The correlations of bond or-
ders with electronic potential and kinetic energy densities at bond critical points are found for molecular complexes and the applicability of parametric equations to the cases of molecular
crystals is verified. The capacity and limitations of the models are shown.