杂超苯（杂六苯并蔻）的芳香性和电子性质。

Aromaticity and electronic properties of Heterosuperbenzene (Heterohexabenzocoronene).

作者信息

Salcedo Roberto

机构信息

Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito exterior s/n, Ciudad Universitaria, Coyoacán, Mexico.

出版信息

J Mol Model. 2007 Sep;13(9):1027-31. doi: 10.1007/s00894-007-0223-6. Epub 2007 Jul 17.

DOI:10.1007/s00894-007-0223-6

PMID:17636357

Abstract

A global electrophilicity parameter and the aromaticity of some heterocyclic polyaromatic hydrocarbons were evaluated on the basis of DFT calculations. The substitution of carbon atoms by nitrogen atoms dramatically changes the global electrophilicity of the molecules, with the fully substituted molecule being the most electrophilic with a reactivity very close to that of fullerene.

摘要

基于密度泛函理论（DFT）计算，评估了一个全局亲电性参数以及一些杂环多环芳烃的芳香性。碳原子被氮原子取代会显著改变分子的全局亲电性，其中完全取代的分子亲电性最强，其反应活性与富勒烯非常接近。