期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 14, 期 28, 页码 8652-8660出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200800570
关键词
density functional calculations; Fukui function; local hardness; local softness
资金
- European Community [MEIF-CT-2006-025362]
- Scientific Research-Flanders (FWO)
- Free University of Brussels
- NSERC
- Canada Research Chairs, and Sharcnet
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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