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Issue 26, 2010
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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 π-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.

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

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Article information


Submitted
26 Nov 2009
Accepted
08 Mar 2010
First published
18 May 2010

Phys. Chem. Chem. Phys., 2010,12, 7126-7137
Article type
Paper

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

F. Feixas, E. Matito, M. Solà and J. Poater, Phys. Chem. Chem. Phys., 2010, 12, 7126
DOI: 10.1039/B924972A

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