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Do the local softness and hardness indicate the softest and hardest regions of a molecule?

Authors :
Torrent-Sucarrat M
De Proft F
Geerlings P
Ayers PW
Source :
Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2008; Vol. 14 (28), pp. 8652-60.
Publication Year :
2008

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 when these local reactivity indices are most useful.

Details

Language :
English
ISSN :
0947-6539
Volume :
14
Issue :
28
Database :
MEDLINE
Journal :
Chemistry (Weinheim an der Bergstrasse, Germany)
Publication Type :
Academic Journal
Accession number :
18671307
Full Text :
https://doi.org/10.1002/chem.200800570