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On Hardness and Electronegativity Equalization in Chemical Reactivity Theory
Journal of Statistical Physics, 2006zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Adam Wasserman
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Chemical reactivity indexes in density functional theory
Journal of Computational Chemistry, 1999The theoretical description of charge distribution, and related properties, such as chemical reactivity descriptors of chemical compounds, has greatly benefited from the development of density functional theory (DFT) methods. Indeed, most concepts stemmed from DFT but, up to now, they have been used mostly within semiempirical MO methods, Hartree–Fock,
Henry Chermette
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Chemical reactivity from a conceptual density functional theory perspective
Journal of the Indian Chemical Society, 2021 Chemical reactivity is discussed in terms of various conceptual density functional theory based global and local reactivity descriptors like electronegativity, chemical hardness and softness (and their local variants), chemical potential, polarizability,
Pratim Kumar Chattaraj, Ranita Pal
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Strengthening the foundations of chemical reactivity theory
Topics in Current Chemistry, 1996Chemical reactivity theory, in its evolution from its earliest empirical beginnings to its current level of sophistication has had an immense impact on chemistry. In work of Parr and collaborators in the 1980s, the theory was grounded in a rigorous formulation of many-body theory and density functional theory, and its richness and promise were made ...
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Russian Chemical Reviews, 1978
This critical review deals with the present state of the theory of chemical reactivity, based on the methods of quantum chemistry and statistical thermodynamics. Reactions in the gaseous phase and in solution are examined. The static and dynamic theories of reaction rates are analysed. Catalytic reactions are discussed briefly.
S Beran +6 more
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This critical review deals with the present state of the theory of chemical reactivity, based on the methods of quantum chemistry and statistical thermodynamics. Reactions in the gaseous phase and in solution are examined. The static and dynamic theories of reaction rates are analysed. Catalytic reactions are discussed briefly.
S Beran +6 more
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CHEMICAL REACTIVITY THEORY—ITS PRAGMATISM AND BEYOND
Pure and Applied Chemistry, 1982Abstract
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Chemical reactivity in the framework of pair density functional theories
Journal of Computational Chemistry, 2012AbstractChemical reactivity descriptors are derived within the framework of the pair density functional theory. These indices provide valuable information about bonding rearrangements and activating mechanisms upon electrophilic or nucleophilic reactions.
Nicolás Otero, Marcos Mandado
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1975
From 1933 43), several theoretical approaches to the problem of the chemical reactivity of planar conjugated molecules began to appear, mainly by the Huckel molecular orbital theory. These were roughly divided into two groups44). The one was called the “static approach” 43,45–48) and the other, the “localization approach” 49,50).In 1952, another method
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From 1933 43), several theoretical approaches to the problem of the chemical reactivity of planar conjugated molecules began to appear, mainly by the Huckel molecular orbital theory. These were roughly divided into two groups44). The one was called the “static approach” 43,45–48) and the other, the “localization approach” 49,50).In 1952, another method
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Infinite Sums in the Theory of Dispersion of Chemically Reactive Solute
SIAM Journal on Mathematical Analysis, 1987The authors use Cauchy partial fraction expansion to derive formulae for the infinite sum which arises in their study of dispersion of a chemically reactive solute in a cylinder of circular cross section. If \(\{\lambda_ j\}\) is the sequence of zeros of \(f(x)=0\) and if for some g(\(\lambda)\) \[ \frac{g(\lambda)}{f(\lambda)}=\sum_{j}\frac{1 ...
DeGance, A. E., Johns, L. E.
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2009
How I Came about Working on Conceptual DFT, R.G. Parr Chemical Reactivity Concepts in Density Functional Theory, J.L. Gazquez Quantum Chemistry of Bonding and Interactions, P. Kolandaivel, P. Venuvanalingam, and G.N. Sastry Concepts in Electron Density, B.M. Deb Atoms and Molecules: A Momentum Space Perspective, S.R. Gadre and P.
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How I Came about Working on Conceptual DFT, R.G. Parr Chemical Reactivity Concepts in Density Functional Theory, J.L. Gazquez Quantum Chemistry of Bonding and Interactions, P. Kolandaivel, P. Venuvanalingam, and G.N. Sastry Concepts in Electron Density, B.M. Deb Atoms and Molecules: A Momentum Space Perspective, S.R. Gadre and P.
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