Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
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Graph Theory of Ring-Current Diamagnetism
Jun-ichi Aihara
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2018 Volume 91 Issue 2 Pages 274-303

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Abstract

Various magnetic criteria of aromaticity have been proposed so far, because they are easily calculated and applicable to a variety of cyclic π-systems. Many researchers, however, are reluctant to accept all or some of them. Our graph theory of ring-current diamagnetism revealed serious flaws in familiar magnetic criteria of aromaticity. Physically meaningful information on aromaticity can nevertheless be extracted from the ring-current diamagnetism. In particular, magnetic resonance energy (MRE), derived from the ring-current diamagnetic susceptibility, is interpretable as a kind of aromatic stabilization energy (ASE) and helps in consistently interpreting energetic and magnetic criteria of aromaticity. MRE and related quantities can be determined without reference to any hypothetical polyene-like structure but with a reasonable assumption that, when a magnetic field is applied to a cyclic π-system, a current is induced in each circuit in proportion to the ASE arising from the circuit. Unlike other conventional magnetic indexes, they are independent of the size and shape of the π-system.

Aromatic stabilization energy (ASE) can be derived from the ring-current diamagnetic susceptibility (χG), which leads to the unification of energetic and magnetic criteria of aromaticity. ASE is given as a sum of the circuit contributions (Ai) to aromaticity. Fullsize Image
 
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