Aihara Jun-Ichi, Kanno Hideaki, Ishida Toshimasa
Department of Chemistry, Faculty of Science, Shizuoka University, Oya, Shizuoka 422-8529, Japan.
J Phys Chem A. 2007 Sep 13;111(36):8873-6. doi: 10.1021/jp0733567. Epub 2007 Aug 18.
Magnetic resonance energy (MRE), derived from ring-current diamagnetic susceptibility, can be interpreted as a kind of aromatic stabilization energy. For polycyclic conjugated hydrocarbons, this quantity correlates well with topological resonance energy (TRE). MREs for typical heterocyclic conjugated molecules were then calculated and analyzed. It was found that even for heterocycles MRE highly correlates with TRE. Thus, the MRE concept has been firmly established as a reliable indicator of aromaticity, which mediates magnetic criteria of aromaticity with energetic ones. The conformity of heterocycles to the rule of topological charge stabilization can be checked using not only TRE but also MRE.
源自环电流抗磁磁化率的磁共振能量（MRE）可被解释为一种芳香稳定能。对于多环共轭烃，该量与拓扑共振能（TRE）具有良好的相关性。然后计算并分析了典型杂环共轭分子的MRE。结果发现，即使对于杂环，MRE也与TRE高度相关。因此，MRE概念已被牢固地确立为芳香性的可靠指标，它将芳香性的磁性标准与能量标准联系起来。不仅可以使用TRE，还可以使用MRE来检验杂环是否符合拓扑电荷稳定规则。
