An information-theoretic resolution of the ambiguity in the local hardness.
Phys Chem Chem Phys
; 16(13): 6019-26, 2014 Apr 07.
Article
em En
| MEDLINE
| ID: mdl-24553911
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.
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MEDLINE
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En
Ano de publicação:
2014
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Article