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Do the Local Softness and Hardness Indicate the...
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

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