Magnetically induced ring-current strength susceptibilities and nucleus independent chemical shifts (NICS) have been studied for 15 single-ring aromatic, antiaromatic, and nonaromatic molecules. The current densities have been calculated at the density functional theory (DFT), Hartree–Fock (HF) theory, and second-order Møller–Plesset perturbation theory (MP2) levels using the gauge-including magnetically induced current method (GIMIC). The ring-current strength susceptibilities have been obtained by numerical integration of the current density flowing around the molecular ring. The calculated ring-current strength susceptibilities are almost independent of the level of theory. The relative degree of aromaticity deduced from the magnetic properties has been compared with the ones deduced from hydrogenation enthalpies that are considered to be proportional to aromatic stabilization energies (ASE). For the studied single-ring molecules, GIMIC, NICS, and ASE calculations yield similar trends. The study shows that there is a linear correlation between the magnetic and energetic criteria of aromaticity. The largest uncertainty originates from the accuracy of the energy data, because they are much more dependent on the employed computational level than the calculated magnetic properties. Thus, ring-current strength susceptibilities can be used for assessing the degree of aromaticity.

中文翻译：

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环电流与加氢焓之间的关系，以评估芳香度

已经研究了15个单环芳族，抗芳族和非芳族分子的磁感应环电流强度敏感性和独立于核的化学位移（NICS）。电流密度是使用密度计（包括磁感应电流法）（GIMIC）在密度泛函理论（DFT），Hartree-Fock（HF）理论和二阶Møller-Plesset微扰理论（MP2）级别上计算的。通过对分子环周围流动的电流密度进行数值积分，可获得环电流强度敏感性。计算出的环流强度磁化率几乎与理论水平无关。由磁性所推导的相对芳香度已与从氢化焓推算出的相对芳香度进行了比较，氢化焓被认为与芳香稳定能（ASE）成正比。对于研究的单环分子，GIMIC，NICS和ASE计算得出相似的趋势。研究表明，磁性和高能芳香度标准之间存在线性关系。最大的不确定性来自于能量数据的准确性，因为它们比计算出的磁性能更多地取决于所采用的计算水平。因此，环电流强度敏感性可用于评估芳香度。研究表明，磁性和高能芳香度标准之间存在线性关系。最大的不确定性来自于能量数据的准确性，因为它们比计算出的磁性能更多地取决于所采用的计算水平。因此，环电流强度敏感性可用于评估芳香度。研究表明，磁性和高能芳香度标准之间存在线性关系。最大的不确定性来自于能量数据的准确性，因为它们比计算出的磁性能更多地取决于所采用的计算水平。因此，环电流强度敏感性可用于评估芳香度。