Studies in Electronegativity. I. An Overlap Corrected Electronegativity Equalization Method.
نویسندگان
چکیده
منابع مشابه
Can the electronegativity equalization method predict spectroscopic properties?
The electronegativity equalization method is classically used as a method allowing the fast generation of atomic charges using a set of calibrated parameters and provided knowledge of the molecular structure. Recently, it has started being used for the calculation of other reactivity descriptors and for the development of polarizable and reactive force fields. For such applications, it is of in...
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Fukui functions have been calculated for large numbers of organic molecules, and were found to always be positive. Numeric and algebraic considerations allowed the identification of several boundary conditions for negative values for Fukui functions. Negative Fukui functions are found to be very unlikely, except when very short interatomic distances are present. Recent hypotheses concerning the...
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This study presents an alternative of the Electronegativity Equalization Method (EEM), where the usual Coulomb kernel has been transformed into a smooth function. The new framework, as the classical EEM, permits fast calculations of atomic charges in a given molecule for a small computational cost. The original EEM procedure needs to previously calibrate the different implied atomic hardness an...
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Chemical Reactivity Theory (CRT) contains reactivity indices defined as first and second derivatives of ground-state properties with respect to electron number such as the electronegativity and the hardness. This necessitates use of the Perdew, Parr, Levy, and Balduz (PPLB) version of noninteger density-functional theory (NIDFT) to provide a basis for CRT in DFT. However, the PPLB NIDFT yields ...
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The origins and development of the electronegativity concept as an empirical construct are briefly examined, emphasizing the confusion that exists over the appropriate units in which to express this quantity. It is shown how to relate the most reliable of the empirical scales to the theoretical definition of electronegativity in terms of the quantum potential and ionization radius of the atomic...
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ژورنال
عنوان ژورنال: Acta Chemica Scandinavica
سال: 1972
ISSN: 0904-213X
DOI: 10.3891/acta.chem.scand.26-2923