Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 14, Issue 28, Pages 8652-8660Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200800570
Keywords
density functional calculations; Fukui function; local hardness; local softness
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Funding
- European Community [MEIF-CT-2006-025362]
- Scientific Research-Flanders (FWO)
- Free University of Brussels
- NSERC
- Canada Research Chairs, and Sharcnet
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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. Ibis new point of view helps reveal how and when these local reactivity indices are most useful.
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