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

作者：Zadeh Farnaz Heidar; Fuentealba Patricio; Cardenas Carlos^*; Ayers Paul W

来源：Physical Chemistry Chemical Physics, 2014, 16(13): 6019-6026.

DOI：10.1039/c3cp52906a

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.

• 出版日期2014