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231224s2014 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23574
|2 doi
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|a pubmed24n0787.xml
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|a eng
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| 100 |
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|a Ferro-Costas, David
|e verfasserin
|4 aut
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| 245 |
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|a Electronegativity estimator built on QTAIM-based domains of the bond electron density
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|c 2014
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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| 500 |
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|a Date Completed 09.04.2015
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|a Date Revised 10.04.2014
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2014 Wiley Periodicals, Inc.
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|a 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
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|a Journal Article
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|a QTAIM
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|a atomic partition
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|a electron localization function
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| 650 |
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|a electronegativity
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| 650 |
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|a natural localized molecular orbital
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| 700 |
1 |
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|a Pérez-Juste, Ignacio
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Mosquera, Ricardo A
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 35(2014), 13 vom: 15. Mai, Seite 978-85
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:35
|g year:2014
|g number:13
|g day:15
|g month:05
|g pages:978-85
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|u http://dx.doi.org/10.1002/jcc.23574
|3 Volltext
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