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Do the Local Softness and Hardness Indicate the Softest and Hardest Regions of a Molecule?
Author(s) -
TorrentSucarrat Miquel,
De Proft Frank,
Geerlings Paul,
Ayers Paul W.
Publication year - 2008
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200800570
Subject(s) - local structure , molecule , measure (data warehouse) , work (physics) , reactivity (psychology) , physics , statistical physics , mathematics , chemistry , chemical physics , computer science , thermodynamics , quantum mechanics , data mining , medicine , alternative medicine , pathology
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.