| Literature DB >> 18956094 |
Abstract
The broader applicability of local hardness, [eta(r)] as a reliable intermolecular reactivity descriptor primarily depends on the removal of its 1/N (N, total number of electrons of the system) dependence. In this article an attempt is made to illustrate the problem of evaluating eta(r) by using rho(r) (the electron density) or Nf(r) (Fukui function multiplied by N) as composite functions and a scheme is proposed to evaluate the local hardness values.Entities:
Mesh:
Substances:
Year: 2008 PMID: 18956094 DOI: 10.1039/b802966k
Source DB: PubMed Journal: Phys Chem Chem Phys ISSN: 1463-9076 Impact factor: 3.676