Journal article
Do the Local Softness and Hardness Indicate the Softest and Hardest Regions of a Molecule?
Abstract
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 …
Authors
Torrent‐Sucarrat M; De Proft F; Geerlings P; Ayers PW
Journal
Chemistry - A European Journal, Vol. 14, No. 28, pp. 8652–8660
Publisher
Wiley
Publication Date
September 26, 2008
DOI
10.1002/chem.200800570
ISSN
0947-6539