Magnetic resonance energy and topological resonance energy

Physical Chemistry Chemical Physics : PCCP
Jun-ichi Aihara

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.

References

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Oct 13, 2005·Chemical Reviews·Zhongfang ChenPaul von Ragué Schleyer
Mar 2, 2006·Journal of the American Chemical Society·Jun-ichi Aihara
Jul 15, 2006·The Journal of Physical Chemistry. a·Jun-ichi Aihara, Hideaki Kanno
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Aug 21, 2007·The Journal of Physical Chemistry. a·Jun-Ichi AiharaToshimasa Ishida
Jan 10, 2008·Physical Chemistry Chemical Physics : PCCP·Masakazu Makino, Jun-ichi Aihara
Jan 19, 2008·Chemistry, an Asian Journal·Jun-Ichi Aihara, Masakazu Makino
Apr 1, 2008·The Journal of Physical Chemistry. a·Jun-Ichi Aihara
Dec 22, 2009·Organic & Biomolecular Chemistry·Jun-Ichi Aihara, Masakazu Makino
Dec 30, 2009·The Journal of Physical Chemistry. a·Jun-Ichi Aihara, Toshimasa Ishida
Feb 13, 2013·Physical Chemistry Chemical Physics : PCCP·Remi Chauvin, Christine Lepetit
Jul 3, 1996·Journal of the American Chemical Society·Paul von Ragué SchleyerNicolaas J R van Eikema Hommes

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Citations

Sep 17, 2016·The Journal of Organic Chemistry·Dani SetiawanDieter Cremer
Feb 12, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Patrick Finkelstein, Renana Gershoni-Poranne
Jul 10, 2019·Journal of Computational Chemistry·José E Barquera-Lozada
May 28, 2019·Physical Chemistry Chemical Physics : PCCP·Guglielmo Monaco, Riccardo Zanasi
Oct 27, 2020·Physical Chemistry Chemical Physics : PCCP·Eduardo Martín Rico-Sotomayor, José Enrique Barquera-Lozada
Aug 30, 2018·The Journal of Physical Chemistry. a·Timothy K Dickens, Roger B Mallion
May 13, 2020·The Journal of Physical Chemistry. a·Masakazu MakinoJun-Ichi Aihara
Aug 29, 2017·The Journal of Physical Chemistry. a·Chandan KumarDage Sundholm
Sep 9, 2020·The Journal of Physical Chemistry. a·Timothy K Dickens, Roger B Mallion

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