Diudea Mircea V
Faculty of Chemistry and Chemical Engineering, "Babes-Bolyai" University, 400028 Cluj, Romania.
Phys Chem Chem Phys. 2005 Oct 21;7(20):3626-33. doi: 10.1039/b510223e. Epub 2005 Sep 5.
Tiling modification in nanostructure modeling can be achieved by map operations, as well as the well-known Stone-Wales bond rotation. In this respect, sequences of classical operations, or single generalized operations, were used to obtain corannulenic flowers and corannulene-like azulenic patterns. The first "corazulenic" tessellation is reported. The aromaticity of some cages tessellated by the above supra-faces is discussed in terms of several different criteria. The covering was given as a pi-electron partition within some Kekulé 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 Kekulé valence structures. The most intriguing is the "Kekulé-Dewar" valence structure of the cage C(192) having a disjoint corazulenic tessellation.
纳米结构建模中的平铺修饰可以通过映射操作以及著名的斯通-威尔士键旋转来实现。在这方面,经典操作序列或单个广义操作被用于获得碗烯花和类碗烯薁型图案。首次报道了第一个“薁碗烯型”镶嵌。根据几种不同标准讨论了由上述超面镶嵌的一些笼状结构的芳香性。覆盖被表示为一些凯库勒价键结构内的π电子分配。著名的芳香性几何指数HOMA(芳香性的谐振子模型)能够评估所讨论超面的局部芳香性,并为几种主要的凯库勒价键结构提供了证据。最引人注目的是具有不相交薁碗烯型镶嵌的笼状结构C(192)的“凯库勒-杜瓦”价键结构。