Aza[10]annulene: Next higher aromatic analogue of pyridine

被引：10

作者：

Bettinger, HF ^{[1
]}

Sulzbach, HM ^{[1
]}

Schleyer, PV ^{[1
]}

Schaefer, HF ^{[1
]}

机构：

[1] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA

来源：

JOURNAL OF ORGANIC CHEMISTRY | 1999年 / 64卷 / 09期

关键词：

D O I：

10.1021/jo990135r

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The aza[10]annulene isomers (CH)SN derived from "twist", "heart", "naphthalene-like", and "azulene-like" [10]annulenes by replacement of a CH group by nitrogen were investigated at the CCSD(T)/DZd//B3LYP/6-311+G** level of theory. Except for the twist structure, all aza[10]annulenes studied were found to be aromatic. As the transannular repulsion is reduced in the aza[10]annulenes, the aromatic isomers become competitive energetically with the twist form.

引用

页码：3278 / 3280

页数：3

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