Issue 13, 2014

An information-theoretic resolution of the ambiguity in the local hardness

Abstract

The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed local hardness is derived by using the atomic hardnesses as a reference distribution; a pointwise local hardness is derived by using the uniform electron gas as a reference distribution. This information-theoretic condensed local hardness is tested by examining electrophilic attack on some substituted pyridines.

Graphical abstract: An information-theoretic resolution of the ambiguity in the local hardness

Article information

Article type
Paper
Submitted
11 Jul 2013
Accepted
23 Jan 2014
First published
24 Jan 2014

Phys. Chem. Chem. Phys., 2014,16, 6019-6026

Author version available

An information-theoretic resolution of the ambiguity in the local hardness

F. Heidar Zadeh, P. Fuentealba, C. Cárdenas and P. W. Ayers, Phys. Chem. Chem. Phys., 2014, 16, 6019 DOI: 10.1039/C3CP52906A

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