A study on the aromaticity of [n]phenacenes and [n]helicenes (n=3-9)

被引：13

作者：

Kalam, Horigul ^{[1
]}

Kerim, Ablikim ^{[1
]}

Najmidin, Kalbinur ^{[1
]}

Abdurishit, Paruza ^{[1
]}

Tawar, Tursungul ^{[1
]}

机构：

[1] Xinjiang Univ, Sch Chem & Chem Engn, Urumqi Key Lab Green Catalysis & Synth Technol, Urumqi 830046, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 592卷

关键词：

INDEPENDENT CHEMICAL-SHIFTS; GRAPH-THEORETICAL FORMULA; BOND RESONANCE ENERGY; LOCAL AROMATICITY; LONDON DIAMAGNETISM; CONJUGATED SYSTEM; HYDROCARBONS; INDEX; DEFINITION; FULLERENES;

D O I：

10.1016/j.cplett.2013.12.057

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We studied the global and local aromaticity of [n]phenacenes and [n]helicenes for n = 3-9 using the topological resonance energy and the magnetic resonance energy methods. The local aromaticity of the individual rings was studied using the bond resonance energy, the circuit resonance energy, and the ring current methods. Our results were compared with the results obtained by others who used the para-delocalization index, the harmonic oscillator model of aromaticity, and the nucleus-independent chemical shift indices. We found that sextet rings in the Clar structure are the main source of aromatic stabilization. Crown Copyright (C) 2014 Published by Elsevier B.V. All rights reserved.

引用

页码：320 / 325

页数：6