Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes.,The Journal of Physical Chemistry Letters

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Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-03-16 , DOI: 10.1021/acs.jpclett.8b00440
Lukas N Wirz ₁ , Maria Dimitrova _{1,

2} , Heike Fliegl ₃ , Dage Sundholm _{1,

2}

Affiliation

The topology of twisted molecular rings is characterized by the linking number, which is equal to the sum of the twist-a local property of the molecular frame-and the writhe-a global parameter, which represents the bending of the molecular ring. In this work, we investigate a number of cyclic all- trans C40H40 annulenes with varying twisting numbers for a given linking number and their dications. The aromatic character is assessed by calculating ring-current strength susceptibilities using the gauge-including magnetically induced currents (GIMIC) method, which makes it possible to conduct a systematic study of the relation between the topology and aromaticity of twisted molecules. We found that the aromatic properties of the investigated Möbius twisted molecules are not only dependent on the linking number as previously suggested but also depend strongly on the partitioning of the linking number into the twist and writhe contributions.

中文翻译：

莫比乌斯双绞环的磁感应环电流强度。

扭曲的分子环的拓扑结构的特征在于连接数，该数量等于扭曲（分子框架的局部性质）和扭曲（全局参数）的总和，该参数代表分子环的弯曲。在这项工作中，我们针对给定的连接数及其指示物，研究了许多具有不同扭曲数的环状全反式C40H40环烯。通过使用包括磁感应电流计（GIMIC）的方法通过计算环电流强度敏感性来评估芳香性，这使得有可能对扭曲分子的拓扑与芳香性之间的关系进行系统的研究。

更新日期：2018-03-13

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