| Literature DB >> 19791865 |
Ludwik Komorowski1, Józef Lipiński, Paweł Szarek.
Abstract
New Fukui functions have been derived within the conceptual density functional theory by the analysis of the polarization effect of a system in static electric field. Resulting Fukui functions accurately reproduce the global softness and electronic dipolar polarizability; they meet the condition integral[f(r)/r]dr = -(partial differential mu/partial differential Z)(N) and lead to very reasonable values of the global hardness for atoms for the group of 29 main group elements. Computational clarity makes the new Fukui functions a promising tool in studies of molecular reactivity.Entities:
Year: 2009 PMID: 19791865 DOI: 10.1063/1.3239503
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488