Bond Order Indices of Iodine: From Molecular Complexes to Crystals

Аннотация

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