On the Importance of Clar Structures of Polybenzenoid Hydrocarbons as Revealed by the π-Contribution to the Electron Localization Function
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منابع مشابه
On the Importance of Clar Structures of Polybenzenoid Hydrocarbons as Revealed by the π-Contribution to the Electron Localization Function
The degree of -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 -electron delocalization in the various hexagons of a PBH was determined through analysis of the bifurcation...
متن کاملOn the Importance of Clar Structures of Polybenzenoid Hydrocarbons as Revealed by the pi-Contribution to the Electron Localization Function
The degree of -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 -electron delocalization in the various hexagons of a PBH was determined through analysis of the bifurcation...
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ژورنال
عنوان ژورنال: Symmetry
سال: 2010
ISSN: 2073-8994
DOI: 10.3390/sym2031653