Radenković Slavko, Đorđević Slađana
Faculty of Science, University of Kragujevac, P. O. Box 60, 34000 Kragujevac, Serbia.
Phys Chem Chem Phys. 2021 May 19;23(19):11240-11250. doi: 10.1039/d1cp00784j.
Indices based on the nucleus independent chemical shift (NICS) are the most frequently used in analysis of magnetic aromaticity. The magnetically induced current density, on the other hand, is a key concept in defining magnetic aromaticity. The integrated current strength (current strength susceptibility) was found to be a very useful tool in aromaticity studies. There is widely accepted notion that the properly chosen NICS-based index can provide information on the current density strength and direction in a molecule of interest. In this work, a detailed numerical testing of the relationship between the integrated bond current strength and the most employed NICS indices was performed for a set of 43 monocyclic aromatic molecules. Based on the statistical data analysis, the relationship between the bond current strength and its π and σ electron components, on one side, and the isotropic NICS (NICSiso and NICSπ,iso) and zz-component of the NICS tensor (NICSzz and NICSπ,zz), on the other side, was examined. It was found that between the NICSπ,zz(1) and π-electron bond current strenghts there is very good linear correlation. Quite surprisingly, it was revealed that the NICSiso(1) and NICSzz(1) are not correlated with the π electron bond current strengths. On the other hand, a reasonably good linear correlation was found between the NICSzz(1) and total bond current strengths.
基于核独立化学位移（NICS）的指标是磁性芳香性分析中最常用的。另一方面，磁诱导电流密度是定义磁性芳香性的关键概念。发现积分电流强度（电流强度磁化率）是芳香性研究中非常有用的工具。人们普遍认为，适当选择的基于NICS的指标可以提供有关感兴趣分子中电流密度强度和方向的信息。在这项工作中，对一组43个单环芳香分子进行了积分键电流强度与最常用的NICS指标之间关系的详细数值测试。基于统计数据分析，研究了键电流强度与其π和σ电子成分之间的关系，以及各向同性NICS（NICSiso和NICSπ,iso）与NICS张量的zz分量（NICSzz和NICSπ,zz）之间的关系。发现NICSπ,zz(1)与π电子键电流强度之间存在非常好的线性相关性。相当令人惊讶的是，发现NICSiso(1)和NICSzz(1)与π电子键电流强度不相关。另一方面，发现NICSzz(1)与总键电流强度之间存在合理良好的线性相关性。
