Electrophilicity Equalization Principle
TLDR
In this article, a new electronic structure principle, namely, the principle of electrophilicity equalization, is proposed, and a qualitative rationale as well as numerical support for the same is provided.Abstract:
A new electronic structure principle, namely, the principle of electrophilicity equalization, is proposed. A qualitative rationale as well as numerical support for the same is provided. Equalization of electronegativity and hardness implies that of electrophilicity. Molecular electrophilicity may be expressed roughly as the geometric mean of the electrophilicities of the isolated atoms.read more
Citations
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Update 2 of: Electrophilicity Index
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Savaş Kaya,Cemal Kaya +1 more
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A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness
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TL;DR: The results obtained showed that the new method allows easy evaluation of lattice energies of inorganic ionic crystals without the need for ab initio calculations and complex calculations.
References
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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
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
Electronegativity: The density functional viewpoint
TL;DR: The concept of electronegativity is defined in this paper as the negative of the chemical potential (the Lagrange multiplier for the normalization constraint) in the Hohenberg-Kohn density functional theory of the ground state: χ =−μ=−(∂E/∂N)v.
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