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Issue 17, 2016
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Magnetic resonance energy and topological resonance energy

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Abstract

Ring-current diamagnetism of a polycyclic π-system is closely associated with thermodynamic stability due to the individual circuits. Magnetic resonance energy (MRE), derived from the ring-current diamagnetic susceptibility, was explored in conjunction with graph-theoretically defined topological resonance energy (TRE). For many aromatic molecules, MRE is highly correlative with TRE with a correlation coefficient of 0.996. For all π-systems studied, MRE has the same sign as TRE. The only trouble with MRE may be that some antiaromatic and non-alternant species exhibit unusually large MRE-to-TRE ratios. This kind of difficulty can in principle be overcome by prior geometry-optimisation or by changing spin multiplicity. Apart from the semi-empirical resonance-theory resonance energy, MRE is considered as the first aromatic stabilisation energy (ASE) defined without referring to any hypothetical polyene reference.

Graphical abstract: Magnetic resonance energy and topological resonance energy

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Publication details

The article was received on 24 Oct 2015, accepted on 01 Feb 2016 and first published on 02 Feb 2016


Article type: Paper
DOI: 10.1039/C5CP06471F
Citation: Phys. Chem. Chem. Phys., 2016,18, 11847-11857
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    Magnetic resonance energy and topological resonance energy

    J. Aihara, Phys. Chem. Chem. Phys., 2016, 18, 11847
    DOI: 10.1039/C5CP06471F

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