A theoretical and experimental scale of aromaticity. The first nucleus-independent chemical shifts (NICS) study of the dimethyldihydropyrene nucleus

被引：58

作者：

Williams, RV

Armantrout, JR

Twamley, B

Mitchell, RH

Ward, TR

Bandyopadhyay, S

机构：

[1] Univ Idaho, Dept Chem, Moscow, ID 83844 USA

[2] Univ Victoria, Dept Chem, Victoria, BC V8W 3V6, Canada

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2002年 / 124卷 / 45期

关键词：

D O I：

10.1021/ja020595t

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Nucleus-independent chemical shift (NICS) values were calculated at several locations for a series of dimethyldihydropyrenes (DDPs). These NICS values were used to assess the relative aromaticities of the dimethyidihydropyrene nucleus (DDPN) of these DDPs and to construct a NICS scale of aromaticity. The NICS and experimentally determined relative aromaticities of these DDPNs are in complete agreement, verifying that NICS can be used not only to classify a compound as aromatic but also to determine the degrees of aromaticity of structurally related systems.

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页码：13495 / 13505

页数：11

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