Electric and magnetic properties computed for valence bond structures: is there a link between pauling resonance energy and ring current?

The Journal of Organic Chemistry
R W A Havenith

Abstract

To establish the link between the aromaticity descriptors based on the Pauling resonance energy and the molecular properties, the electric (polarizability) and magnetic (magnetizability) field response properties have been calculated using the valence bond approach for various molecules and their individual Kekulé resonance structures. The results show that there is no direct relationship between the Pauling resonance energy and the properties; the response properties are weighted averages of the properties of the individual structures. According to the aromaticity criteria based on molecular properties, one-structure benzene would be aromatic; thus, concerning molecular properties, spin-coupled bonds do not behave like localized bonds in Lewis structures, with which they are usually associated.

References

Feb 16, 2002·The Journal of Organic Chemistry·Michal K CyrañskiPaul von Ragué Schleyer
Sep 21, 2002·Chemical Communications : Chem Comm·P W FowlerE Steiner

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Citations

Mar 3, 2007·Faraday Discussions·Remco W A HavenithJeroen J Engelberts
Feb 3, 2016·Physical Chemistry Chemical Physics : PCCP·Guglielmo Monaco, Riccardo Zanasi
Jun 13, 2008·Physical Chemistry Chemical Physics : PCCP·Mickaël GicquelRemi Chauvin
Dec 22, 2009·Physical Chemistry Chemical Physics : PCCP·Arkadiusz CiesielskiJun-ichi Aihara
Apr 30, 2014·Physical Chemistry Chemical Physics : PCCP·Thiago Messias CardozoMarco Antonio Chaer Nascimento
Feb 9, 2008·Physical Chemistry Chemical Physics : PCCP·Alessandro SonciniRemi Chauvin

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