On the Importance of Clar Structures of Polybenzenoid Hydrocarbons as Revealed by the π-Contribution to the Electron Localization Function

On the Importance of Clar Structures of Polybenzenoid Hydrocarbons as Revealed by the π-Contribution to the Electron Localization Function

The degree of p-electron (de)localization and aromaticity of a series of polybenzenoid hydrocarbons (PBHs) has been analyzed through the π-contribution to the electron localization function (ELFπ), calculated at the B3LYP/6-311G(d,p) hybrid density functional theory level. The extent of p-electron d...

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Bibliographic Details
Main Authors: Joshua R. Smith, Christian Dahlstrand, Henrik Ottosson, Sébastien Villaume, Jun Zhu
Format: Article
Language:English
Published: MDPI AG 2010-08-01
Series:Symmetry
Subjects:
Clar structures
electron localization function
polybenzenoid hydrocarbons
Online Access:http://www.mdpi.com/2073-8994/2/3/1653/

Internet

http://www.mdpi.com/2073-8994/2/3/1653/

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