About: Resonance Energy in Graphite

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Attributs	Valeurs
type	work Article
Is Part Of	http://hub.abes.fr/acs/periodical/jcics1/2004/volume_44/issue_5/w
Subject	Article
Title	Resonance Energy in Graphite
has manifestation of work	http://hub.abes.fr/acs/periodical/jcics1/2004/volume_44/issue_5/101021ci049931a/m/web http://hub.abes.fr/acs/periodical/jcics1/2004/volume_44/issue_5/101021ci049931a/m/print
related by	http://hub.abes.fr/acs/periodical/jcics1/2004/volume_44/issue_5/101021ci049931a/authorship/1
Author	Lukovits István
Abstract	According to Zhu et al. the resonance energy/electron (REPE) in infinite graphite sheets is equal to 0.17eV. In the present work the REPE was calculated for parallelogram-shaped graphite sheets (PSGSs). Thenumber of Kekulé structures and contributions of benzene-like and naphthalene-like conjugated circuitswere taken into account. Analogously to polyacenes, it was found that REPE = 0.00 eV in PSGSs. Theconvergence is slow. These results indicate that PSGS is less “aromatic” than its infinite counterpart. Thereforeaddition reactions are expected to be less difficult to carry out in PSGSs than in infinite or rectangulargraphite sheets.
article type	research-article
is part of this journal	Journal of Chemical Information and Computer Sciences

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