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Electronegativity estimator built on QTAIM‐based domains of the bond electron density
Author(s) -
FerroCostas David,
PérezJuste Ignacio,
Mosquera Ricardo A.
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23574
Subject(s) - electronegativity , atoms in molecules , atomic orbital , electron localization function , electron density , chemistry , atom (system on chip) , electron , function (biology) , molecule , atomic physics , computational chemistry , chemical physics , molecular physics , quantum mechanics , physics , computer science , evolutionary biology , biology , embedded system
The electron localization function, natural localized molecular orbitals, and the quantum theory of atoms in molecules have been used all together to analyze the bond electron density (BED) distribution of different hydrogen‐containing compounds through the definition of atomic contributions to the bonding regions. A function, g AH , obtained from those contributions is analyzed along the second and third periods of the periodic table. It exhibits periodic trends typically assigned to the electronegativity ( χ ), and it is also sensitive to hybridization variations. This function also shows an interesting S shape with different χ ‐scales, Allred–Rochow's being the one exhibiting the best monotonical increase with regard to the BED taken by each atom of the bond. Therefore, we think this χ can be actually related to the BED distribution. © 2014 Wiley Periodicals, Inc.