Abstract
The diiodine molecule as Janus-faced ligand was evidenced by Rogachev
and Hoffmann [A.Y. Rogachev et al., JACS, 2013, 135,
3262] through an exhaustive investigation based on the Molecular
Orbital Theory (MOT), Natural Bond Orbital (NBO), and Energy
Decomposition Analysis (EDA). In the present article the same
conclusions were attained when applying the dual descriptor (DD or
second-order Fukui function) on the same molecule. An advantage of DD
lies on the fact of being an orbital-free descriptor, meaning that it is
based only upon total electron density when written in its most accurate
operational formula. In addition, the present work is an application of
the generalized operational formula of the dual descriptor published in
2016 so allowing to predict the same coordination modes as
experimentally known: bent “end-on” and linear “end-on”