Do the local softness and hardness indicate the softest and hardest regions of a molecule?
In this work, we will show that the largest values of the local softness and hardness do not necessarily correspond to the softest and hardest regions of the molecule, respectively. Based on our results, we will argue that it is more useful to interpret the local softness and the local hardness as functions that measure the "local abundance" or "concentration" of the corresponding global properties. This new point of view helps reveal how and when these local reactivity indices are most useful.
Torrent-Sucarrat
Miquel
M
Eenheid Algemene Chemie (ALGC), Faculteit Wetenschappen, Vrije Universiteit Brussel (VUB), Pleinlaan 2, Brussels, Belgium. mtorrent@vub.ac.be
De Proft
Frank
F
Geerlings
Paul
P
Ayers
Paul W
PW