A study on the aromaticity and ring currents of polycyclic neutral oxocarbon isomers,Journal of Physical Organic Chemistry

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A study on the aromaticity and ring currents of polycyclic neutral oxocarbon isomers
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2021-08-04 , DOI: 10.1002/poc.4271
Ailizire Yusufujiang ₁ , Ablikim Kerim ₂

Affiliation

In this study, topological resonance energy (TRE) methods and ring current (RC) methods were used to describe the global aromaticity of a series of polycyclic neutral oxocarbon isomers. The observed trends in aromaticity are explained. Our results obtained using the TRE method are compared with those obtained using the nucleus independent chemical shift (NICS) method as reported in the literature. The bond resonance energy (BRE) and circuit resonance energy (CRE) indices were applied to study the local aromaticity of oxocarbons. The aromaticity of the individual rings of each of the polycyclic neutral oxocarbon isomers studied was assessed using the Hückel–London ring current (RC) model. The results regarding the local aromatic and antiaromatic states of the individual rings as obtained using the BRE and CRE indices show direct correspondence with the RC results, which indicate the strength of the diatropic and paratropic currents within those rings.

中文翻译：

多环中性碳氧异构体的芳香性和环流研究

在这项研究中，拓扑共振能（TRE）方法和环电流（RC）方法被用来描述一系列多环中性碳氧异构体的整体芳香性。解释了观察到的芳香性趋势。我们使用 TRE 方法获得的结果与文献中报道的使用核独立化学位移 (NICS) 方法获得的结果进行了比较。应用键共振能 (BRE) 和电路共振能 (CRE) 指数来研究碳氧化合物的局部芳香性。使用 Hückel-London 环电流 (RC) 模型评估了所研究的每个多环中性碳氧异构体的单个环的芳香性。

更新日期：2021-08-04

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