Literature DB >> 19791865

Polarization justified Fukui functions.

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


  3 in total

1.  Variation of the electronic dipole polarizability on the reaction path.

Authors:  Mateusz Jędrzejewski; Piotr Ordon; Ludwik Komorowski
Journal:  J Mol Model       Date:  2013-03-23       Impact factor: 1.810

Review 2.  Charge density analysis for crystal engineering.

Authors:  Anna Krawczuk; Piero Macchi
Journal:  Chem Cent J       Date:  2014-12-16       Impact factor: 4.215

3.  From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function.

Authors:  Jarosław Zaklika; Jerzy Hładyszowski; Piotr Ordon; Ludwik Komorowski
Journal:  ACS Omega       Date:  2022-02-25
  3 in total

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