Giant benzenoid hydrocarbons. Superphenalene resonance energy

被引:15
作者
Randic, M [1 ]
Guo, XF
机构
[1] Drake Univ, Dept Math & Comp Sci, Des Moines, IA 50311 USA
[2] Xinjiang Univ, Inst Math & Phys, Wulumuqi Xinjiang 830046, Peoples R China
关键词
D O I
10.1039/a808949c
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We have calculated the molecular resonance energy for "superphenalene," a recently reported giant benzenoid that can be viewed as obtained from three fused "superbenzenes" (hexa-peri-hexabenzocoronenes). Using the method of conjugated circuits we derived quantitative characterization of Clar's qualitative description of the considered benzenoids as composed from disjoint "pi-sextets." The calculations show the degree of differentiation between neighboring rings, which decreases as we progressively move towards the center of the molecule.
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页码:251 / 260
页数:10
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