Graph-theoretical re-interpretation of NICS values for polycyclic aromatic hydrocarbons: Naphthalene and azulene

被引：42

作者：

Aihara, J ^{[1
]}

Oe, S

机构：

[1] Shizuoka Univ, Dept Chem, Fac Sci, Shizuoka 4228529, Japan

[2] Univ Shizuoka, Ctr Instrumental Anal, Shizuoka 4228529, Japan

来源：

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 2003年 / 76卷 / 07期

关键词：

INDEPENDENT CHEMICAL-SHIFTS; RESONANCE ENERGIES; CONJUGATED SYSTEM; ORBITALS; FORMULA;

D O I：

10.1246/bcsj.76.1363

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Even for the simplest polycyclic aromatic hydrocarbons. such as naphthalene and azulene, the nucleus-independent chemical shift (NICS) calculated at a ring center does not always represent local aromaticity. NICS reflects currents induced in many cyclic paths in a pi-system.

引用

页码：1363 / 1364

页数：2