Local Aromaticity: An Important Indicator of the Surface Active Sites of Heterocyclic Nanostructures,The Journal of Physical Chemistry C

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Local Aromaticity: An Important Indicator of the Surface Active Sites of Heterocyclic Nanostructures
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-01-17 , DOI: 10.1021/acs.jpcc.0c00071
Zhan Wei ₁ , Le Yang ₁ , Debo Hao ₁ , Chang Liu ₁ , Qinghua Hou ₁ , Lanlan Li ₁ , Peng Jin ₁

Affiliation

Quick identification of the active sites on the surfaces of nanomaterials is rather critical for disclosing their exact interaction mechanism with various adsorbates in the general adsorption and catalysis processes. In this work, we propose that the local aromaticity of the surface sites (bonds or atoms) of different heterocyclic nanostructures (fullerenes, nanotubes, and nanosheets) could be easily evaluated by averaging the nucleus-independent chemical shifts at the centers of the surrounding rings. Significantly, almost all the sites exhibiting the weakest aromaticity or the strongest antiaromaticity are optimal active sites for adsorbing common small molecules. The underlying driving force is further clarified to be the maximum preservation of the global aromaticity of the system.

中文翻译：

局部芳香性：杂环纳米结构表面活性位的重要指标

快速公开纳米材料表面上的活性位点对于揭示其与一般吸附和催化过程中各种吸附物的确切相互作用机理至关重要。在这项工作中，我们建议可以通过对周围环中心的独立于核的化学位移求平均来轻松评估不同杂环纳米结构（富勒烯，纳米管和纳米片）的表面位点（键或原子）的局部芳香性。值得注意的是，几乎所有表现出最弱的芳香性或最强的抗芳香性的位点都是吸附常见小分子的最佳活性位点。进一步阐明了潜在的驱动力是最大程度地保留了系统的整体芳香性。

更新日期：2020-01-17

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