Theoretical basis for the correlation between energetic, magnetic, and electron density criteria of aromaticity: definition of molecular circuit electric conductance

被引：21

作者：

Mandado, Marcos ^{[1
]}

机构：

[1] Univ Vigo, Dept Phys Chem, Vigo 36310, Galicia, Spain

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2010年 / 126卷 / 5-6期

关键词：

Aromaticity; Ring electron current; Multicenter electron delocalization; Electric conductivity; DIAMAGNETIC SUSCEPTIBILITY EXALTATION; INDEPENDENT CHEMICAL-SHIFTS; RING CURRENTS; DELOCALIZATION INDEXES; RESONANCE ENERGIES; QUANTITATIVE CONCEPT; UNIFIED THEORY; GRAPH-THEORY; HYDROCARBONS; ANISOTROPY;

D O I：

10.1007/s00214-009-0692-z

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using a semiclassical model, a theoretical basis for the correlation between energetic, magnetic, and electron density criteria of aromaticity has been established. The key quantity that links ring current intensity, topological resonance energy, and multicenter electron delocalization is the molecular circuit electric conductance, which is defined as the inverse of the resistance of the molecular circuit to the electron flow when an external electromotive force is exerted on it. The particular case of an external magnetic field applied perpendicularly to the molecular plane is employed here as source of the electromotive force. In addition, it is shown how aromatic stabilization can be estimated quantitatively by means of multicenter electron delocalization in PAHs and nitrogenated polyheterocyclic compounds.

引用

页码：339 / 349

页数：11

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