Resonance Energy in Graphite
Resonance Energy in Graphite
复制标题
石墨中的共振能量
DOI：
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发表时间：
2004
影响因子：
5.6
通讯作者：
I. Lukovits
中科院分区：
文献类型：
--
作者：
I. Lukovits
根据Zhu等人的研究，无限石墨片中的共振能量/电子（REPE）等于0.17 eV。本文计算了平行四边形石墨片（psgs）的REPE。考虑了kekul<s:1>结构的数目以及类苯和类萘共轭电路的贡献。与聚烯类似，发现psgs的REPE = 0.00 eV。趋同是缓慢的。这些结果表明，PSGS的“芳香性”不如它的无限对应物。因此，在psgs中进行加成反应比在无限或矩形石墨片中进行加成反应要容易得多。
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.