Charge Sensitivity Analysis as Diagnostic Tool for Predicting Trends in Chemical Reactivity

  • Roman F. Nalewajski
Part of the NATO ASI Series book series (NSSB, volume 337)


The recent progress in density functional theory (DFT) [1–3] besides producing new attractive schemes for the electronic structure computation has also provided a framework for formulating novel concepts to describe the behaviour of molecular systems [3–6]. In chemistry this conceptual development has had a distinctly unifying character. Namely, some of the originally intuitive but remarkably successful tools of chemistry, such as the global electronegativity [4, 5] and hardness [6, 7], which have long been part of the chemical vocabulary, have been shown to be fundamental and well defined [4, 6]. The DFT rationalization of these quantities has also led to a theoretical validation of some old ideas of chemistry, viz., the electronegativity equalization (EE) [8], the Hard and Soft Acids and Bases (HSAB) rule, and the maximum hardness principle [9]. The DFT of the electronegativity and other related derivative properties of atoms and ions has been developed [3, 9–15] and the crucial for chemistry problem of the origin of molecular binding has been approached from the DFT viewpoint [3, 6, 11, 16–19].


Charge Transfer Electron Population Fukui Function Charge Transfer Energy Electronegativity Equalization Method 
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Copyright information

© Springer Science+Business Media New York 1995

Authors and Affiliations

  • Roman F. Nalewajski
    • 1
  1. 1.K. Gumiński Department of Theoretical ChemistryJagiellonian UniversityCracowPoland

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