Issue 17, 2016

Magnetic resonance energy and topological resonance energy

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

Article information

Article type
Paper
Submitted
24 okt 2015
Accepted
01 feb 2016
First published
02 feb 2016

Phys. Chem. Chem. Phys., 2016,18, 11847-11857

Magnetic resonance energy and topological resonance energy

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

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