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The Journal of Chemical Physics
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Sigma–pi separation of the electron localization function and aromaticity

descriptionPublicationkeyboard_double_arrow_right Article 22 Jan 2004 Chile English Publisher:AIP PublishingJournal:The Journal of Chemical Physics, volume 120, pages 1,670-1,673 (issn: 0021-9606, eissn: 1089-7690, Copyright policy )
Authors: Santos, J. C.; Tiznado, William; Contreras Ramos, Renato; Fuentealba Rosas, Patricio;

doi: 10.1063/1.1635799

pmid: 15268298

handle: 10533/175272 , 10533/175273

Sigma–pi separation of the electron localization function and aromaticity

Abstract

The electron localization function (ELF) has been separated in its sigma and pi components. The topological analysis of the new ELFσ and ELFπ functions has been used to quantify the concept of resonance. The highest bifurcation values of these functions describe in a correct way the aromaticity of classical ring molecules and some new aromatic compounds as B6CO6, Al42−, and N5−. In the case of Al42−, an important σ delocalization contribution has been found, which is in agreement with previous interpretation.

Country
Chile
Related Organizations
Keywords

Physics and Astronomy (all), Physical and Theoretical Chemistry

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    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    		 238
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    		 Top 1%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
238
Top 1%
Top 1%
Top 1%
Green