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Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”
Paul W. Ayers,Mel Levy +1 more
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The Fukui function, f(→), was proposed as a tool for deducing the relative reactivity of different positions in a molecule by Parr and Yang in 1984 as discussed by the authors, with special emphasis on its logical motivation, interpretation, qualitative characteristics, and practical computation.Abstract:
The Fukui function, f(→), was proposed as a tool for deducing the relative reactivity of different positions in a molecule by Parr and Yang in 1984. Herein we sketch the theory of the Fukui function, with special emphasis on its logical motivation, interpretation, qualitative characteristics, and practical computation. We conclude with some words about the Fukui function's extensions, limitations, and importance.read more
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Conceptual density functional theory.
TL;DR: This chapter discusses the development of DFT as a tool for Calculating Atomic andMolecular Properties and its applications, as well as some of the fundamental and Computational aspects.
Journal ArticleDOI
Philicity: A Unified Treatment of Chemical Reactivity and Selectivity
TL;DR: A generalized concept of philicity is introduced through a resolution of identity, encompassing electrophilic, nucleophilic, and radial reactions as mentioned in this paper, which is by far the most powerful concept of reactivity and selectivity when compared to the global electrophilicity index, Fukui function, local softness, or global softness.
Journal ArticleDOI
Conceptual and Computational DFT in the Study of Aromaticity
Journal ArticleDOI
Perturbative perspectives on the chemical reaction prediction problem
TL;DR: In this paper, the perturbative perspective on chemical reactivity is introduced, where the response of a molecule to various model perturbations of the external potential and number of electrons is used to predict its reactivity.
References
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Book
Density-functional theory of atoms and molecules
TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Journal ArticleDOI
Hard and soft acids and bases
TL;DR: In this paper, the rate data for the generalized nucleophilic displacement reaction were reviewed, and the authors presented a method to estimate the rate of the generalized displacement reaction in terms of the number of nucleophiles.
Journal ArticleDOI
Absolute hardness: companion parameter to absolute electronegativity
Robert G. Parr,Ralph G. Pearson +1 more
TL;DR: In this paper, a property called absolute hardness eta is defined for neutral and charged species, atomic and molecular, for both hard and soft acids and bases, by making use of the hypothesis that extra stability attends bonding of A to B when the ionization potentials of A and B in the molecule are the same.
Journal ArticleDOI
Forces in molecules
TL;DR: In this article, it was shown that the force on a nucleus in an atomic system is just the classical electrostatic force that would be exerted on this nucleus by other nuclei and by the electrons' charge distribution.
Related Papers (5)
Density functional approach to the frontier-electron theory of chemical reactivity
Robert G. Parr,Weitao Yang +1 more