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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Main Authors: Joshua R. Smith, Christian Dahlstrand, Henrik Ottosson, Sébastien Villaume, Jun Zhu
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI AG 2010-08-01
Colecção:Symmetry
Assuntos:
Clar structures
electron localization function
polybenzenoid hydrocarbons
Acesso em linha:http://www.mdpi.com/2073-8994/2/3/1653/
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