Kekule structure count in corazulenic fullerenes

被引:6
|
作者
Diudea, Mircea V. [1 ]
Vukicevic, Damir
机构
[1] Univ Babes Bolyai, Fac Chem & Chem Engn, Cluj Napoca 400028, Romania
[2] Univ Split, Fac Sci & Math, HR-210000 Split, Croatia
关键词
corannulene; corazulene; aromaticity; Kekule structure count;
D O I
10.1166/jnn.2007.310
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Tiling modification in fullerene modeling can be achieved by some map operations. In this respect, sequences of classical operations, or single generalized operations, were used to obtain corannulene-like azulenic patterns. The aromaticity of such cages tessellated by "corazulenic" supra-faces is discussed in terms of several criteria. Particularly, the number of Kekule valence structures, was considered as a rough measure of the fullerene aromaticity and implicitely of their stability. The covering was given as a pi-electron partition within some Kekule valence structures. The well-known geometric index of aromaticity HOMA (harmonic oscillator model of aromaticity) enabled the evaluation of local aromaticity of the discussed supra-faces and brought evidence for several dominant Kekule valence structures.
引用
收藏
页码:1321 / 1328
页数:8
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