Topological resonance energy, bond resonance energy, and circuit resonance energy

descriptionPublicationkeyboard_double_arrow_right Article 05 Dec 2007 English Publisher:WileyJournal:Journal of Physical Organic Chemistry, volume 21, pages 79-85 (issn: 0894-3230, eissn: 1099-1395,

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Authors: Jun‐ichi Aihara;

doi: 10.1002/poc.1291

Topological resonance energy, bond resonance energy, and circuit resonance energy

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Abstract

AbstractCircuit resonance energy (CRE) is a key quantity that links energetic and magnetic criteria of aromaticity for a polycyclic π‐system. Topological resonance energy (TRE) correlates well with the sum of CREs for an entire π‐system. We found that bond resonance energy (BRE), so far defined to estimate the degree of kinetic stability for a polycyclic π‐system, also correlates very well with the corresponding quantity defined with CREs. These findings justify the view that graph‐theoretical quantities, such as TRE and BRE, can be used safely even though they rely on unrealistic reference structures. Copyright © 2007 John Wiley & Sons, Ltd.

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Shizuoka University
Japan

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