This article was published online on 9 March 2014. An error was subsequently identified. This notice is included in the online and print versions to indicate that both have been corrected on 24 March 2014.
Electronegativity estimator built on QTAIM-based domains of the bond electron density
Article first published online: 9 MAR 2014
Copyright © 2014 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 35, Issue 13, pages 978–985, 15 May 2014
How to Cite
How to cite this article: J. Comput. Chem. 2014, 35, 978–985. DOI: 10.1002/jcc.23574, , .
- Issue published online: 10 APR 2014
- Article first published online: 9 MAR 2014
- Manuscript Accepted: 17 FEB 2014
- Manuscript Revised: 13 FEB 2014
- Manuscript Received: 18 DEC 2013
- Spanish Ministry of Economy. Grant Number: CTQ2010-21500
- electron localization function;
- natural localized molecular orbital;
- atomic partition
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, gAH, 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.