Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel's 4n + 2 rule

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2010 English Publisher:Royal Society of Chemistry (RSC)Journal:Physical Chemistry Chemical Physics, volume 12, page 7,126 (issn: 1463-9076, eissn: 1463-9084,

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Authors: Feixas, Ferran; Matito, Eduard; Solà, Miquel; Poater, Jordi;

doi: 10.1039/b924972a

pmid: 20485754

Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel's 4n + 2 rule

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Abstract

The total pi-electron delocalization of a series of classical aromatic and antiaromatic organic compounds is separated into ortho (1,2), meta (1,3), para (1,4), and successive contributions (the so-called delocalization crossed terms) and the changes that take place in these crossed terms when two electrons are added or removed are analyzed. Our results show that these changes follow a similar alternation pattern in all cases. The patterns found represent a kind of electronic footprints that makes it possible to discern between aromatic and antiaromatic systems.

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