Prediction of extended aromaticity for a novel C48N12 azafullerene structure

被引：70

作者：

Manaa, MR ^{[1
]}

Sprehn, DW ^{[1
]}

Ichord, HA ^{[1
]}

机构：

[1] Lawrence Livermore Natl Lab, Energet Mat Ctr, Livermore, CA 94551 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2002年 / 124卷 / 47期

关键词：

D O I：

10.1021/ja0281885

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We report the existence of a novel C48N12 molecular structure to the recently reported thin-film formation of nano-onions of carbon and nitrogen with similar composition [Phys. Rev. Lett. 2001, 87, 225503]. An extended local aromaticity of eight all-carbon hexagonal rings is the driving force toward the maximum stability of this molecule, which is found to be 13.1 kcal/mol energetically more stable at the B3LYP/6-31G* level of theory than the recently reported structure [Chem. Phys. Lett. 2001, 340, 227]. The extended region of electron delocalization enhances the stability of this molecule via resonance energy contribution. On the basis of HUMO-LUMO gap of 2.74 eV, the new material is predicted to be an insulator. Copyright © 2002 American Chemical Society.

引用

页码：13990 / 13991

页数：2

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