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NICS values scan in three-dimensional space of the hoop-shaped π-conjugated molecules [6]8cyclacene and [16]trannulene†
New Journal of Chemistry ( IF 3.3 ) Pub Date : 2017-12-29 00:00:00 , DOI: 10.1039/c7nj04110a
Qing Li 1, 2, 3, 4, 5 , Hong-Liang Xu 1, 2, 3, 4, 5 , Zhong-Min Su 1, 2, 3, 4, 5
Affiliation  

Usually, the NICS values at 1.0 Å above the center serve as the NICS probe to estimate the aromaticity of planar or nearly planar π-conjugated molecules. How does one judge the aromaticity of hoop-shaped π-conjugated molecules? In this work, [6]8cyclacene and [16]trannulene are used as representative molecules to further study the aromaticity from a new research perspective by using the NICS values scan in three-dimensional space methodology. A huge difference of aromaticity has been observed in three-dimensional space through the method. The main ring current of [6]8cyclacene has been located on the stacked [16]trannulene, the distance of which is 0.8 Å to the edge. The main ring current of [16]trannulene has been located on the center cross-section, the distance of which is 1.4 Å to the edge. This demonstrates that the detailed NICS values scan method is more reasonable to describe the aromaticity than a single NICS value. The method is not only helpful in understanding the internal magnetic field structure of hoop-shaped π-conjugated molecules but also of other planar or spherical aromatic structures. In addition to this, the methodology successfully helps us to clearly understand the aromaticity of any point in three-dimensional space and confirm the main ring current position inside a molecule.

中文翻译:

NICS值在箍状π共轭分子[6] 8并四苯和[16] trannulene的三维空间中扫描

通常,位于中心上方1.0Å处的NICS值用作NICS探针,以估计平面或接近平面的π共轭分子的芳香性。如何判断箍状π共轭分子的芳香性?在这项工作中,通过使用三维空间方法中的NICS值扫描,以[6] 8并四环烯和[16] trannulene为代表分子从新的研究角度进一步研究芳香性。通过该方法,在三维空间中观察到了巨大的芳香性差异。主环电流[6] 8并四环位于堆叠的[16]苯丙二醇上,与边缘的距离为0.8埃。[16] trannulene的主环电流位于中心横截面上,与边缘的距离为1.4。这表明详细的NICS值扫描方法比单个NICS值更适合描述芳香性。该方法不仅有助于理解箍状π共轭分子的内部磁场结构,而且有助于其他平面或球形芳族结构。除此之外,该方法还成功地帮助我们清楚地了解了三维空间中任何点的芳香性,并确定了分子中主环的当前位置。
更新日期:2017-12-29
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