Resonance energy in graphite

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Abstract

According to Zhu et al. the resonance energy/electron (REPE) in infinite graphite sheets is equal to 0.17 eV. In the present work the REPE was calculated for parallelogram-shaped graphite sheets (PSGSs). The number of Kekulé structures and contributions of benzene-like and naphthalene-like conjugated circuits were taken into account. Analogously to polyacenes, it was found that REPE = 0.00 eV in PSGSs. The convergence is slow. These results indicate that PSGS is less "aromatic" than its infinite counterpart. Therefore addition reactions are expected to be less difficult to carry out in PSGSs than in infinite or rectangular graphite sheets.

Original languageEnglish
Pages (from-to)1565-1570
Number of pages6
JournalJournal of Chemical Information and Computer Sciences
Volume44
Issue number5
DOIs
Publication statusPublished - Sep 1 2004

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ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Computer Science Applications
  • Computational Theory and Mathematics

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