Magnetic resonance energies of heterocyclic conjugated molecules.
Magnetic resonance energies of heterocyclic conjugated molecules.
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DOI：
10.1021/jp0733567
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发表时间：
2007-08
期刊：
影响因子：
--
通讯作者：
J. Aihara;H. Kanno;T. Ishida
中科院分区：
文献类型：
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作者：
J. Aihara;H. Kanno;T. Ishida
磁共振能（MRE）源自环流抗磁化率，可以解释为一种芳香族稳定能。对于多环共轭碳氢化合物，该量与拓扑共振能 (TRE) 密切相关。然后计算并分析了典型杂环共轭分子的 MRE。研究发现，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度的可靠指标，它介导芳香度的磁性标准与能量标准。杂环化合物是否符合拓扑电荷稳定规则不仅可以使用 TRE 来检查，还可以使用 MRE 来检查。
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.