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

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Density Functional Theory

Part of the book series: NATO ASI Series ((NSSB,volume 337))

Abstract

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].

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Author information

Authors and Affiliations

  1. K. Gumiński Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30-060, Cracow, Poland

    Roman F. Nalewajski

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  1. Roman F. Nalewajski
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Editors and Affiliations

  1. Institute for Theoretical Physics, Julius Maximilian University, Würzburg, Germany

    Eberhard K. U. Gross

  2. Institute for Theoretical Physics, Johann Wolfgang Goethe University, Frankfurt am Main, Germany

    Reiner M. Dreizler

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Nalewajski, R.F. (1995). Charge Sensitivity Analysis as Diagnostic Tool for Predicting Trends in Chemical Reactivity. In: Gross, E.K.U., Dreizler, R.M. (eds) Density Functional Theory. NATO ASI Series, vol 337. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-9975-0_15

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  • DOI: https://doi.org/10.1007/978-1-4757-9975-0_15

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4757-9977-4

  • Online ISBN: 978-1-4757-9975-0

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