局部硬度中模糊性的信息论解决方案。

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

作者信息

Heidar Zadeh Farnaz, Fuentealba Patricio, Cárdenas Carlos, Ayers Paul W

机构信息

Dept. of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario, Canada.

出版信息

Phys Chem Chem Phys. 2014 Apr 7;16(13):6019-26. doi: 10.1039/c3cp52906a.

DOI:10.1039/c3cp52906a

PMID:24553911

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.

摘要

通过运用信息论来选择与局部硬度的明确定义近似公式尽可能接近的局部硬度定义，解决了局部硬度的模糊性问题。通过将原子硬度用作参考分布来推导凝聚局部硬度；通过将均匀电子气用作参考分布来推导逐点局部硬度。通过考察对一些取代吡啶的亲电进攻来检验这种信息论凝聚局部硬度。