Magnetic resonance energies of polycyclic aromatic hydrocarbon molecular ions

被引：0
|
作者：
Ishida, T.
Kanno, H.
Aihara, J.
机构：
[1] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
[2] Univ Shizuoka, Fac Sci, Dept Chem, Shizuoka 4228529, Japan
来源：
POLISH JOURNAL OF CHEMISTRY | 2007年 / 81卷 / 5-6期
关键词：
aromaticity; polycyclic aromatic hydrocarbon; magnetic resonance energy; circuit resonance energy;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Magnetic resonance energy (MRE), derived from the magnetic response of a cyclic pi-system, is the first aromatic stabilization energy that does not rely on any hypothetical reference system. MREs for all possible molecular ions of typical polycyclic aromatic hydrocarbons (PAHs) were calculated and characterized. It was found that for all aromatic PAH molecular ions, MRE is highly correlative with topological resonance energy (TRE).
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页码：699 / 710
页数：12
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