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Magnetic Characterization of the Infinitene Molecule

[Image: see text] The origin-independent current density induced by a perpendicular magnetic field in the infinitene molecule has been calculated, confirming the recently presented result by Orozco-Ic et al. (Phys. Chem. Chem. Phys.2022, 24, 6404−640935262148) of two disjointed global current pathwa...

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Detalles Bibliográficos
Autores principales: Monaco, Guglielmo, Zanasi, Riccardo, Summa, Francesco F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9207911/
https://www.ncbi.nlm.nih.gov/pubmed/35666105
http://dx.doi.org/10.1021/acs.jpca.2c02339
Descripción
Sumario:[Image: see text] The origin-independent current density induced by a perpendicular magnetic field in the infinitene molecule has been calculated, confirming the recently presented result by Orozco-Ic et al. (Phys. Chem. Chem. Phys.2022, 24, 6404−640935262148) of two disjointed global current pathways along the edges formed by 24 carbon atoms having the form of the infinity symbol. The current strength has been assessed along the C–C bonds forming the two separate circuits, whose particular shape provides a diamagnetic exaltation which is only 73% of the expected value for this aromatic molecule. Through space currents have been found along the bond paths determined by the electron density gradient, whose strength is 10% that of the aromatic benzene ring current. It is shown that the pair of high-field (1)H NMR experimental signals carry the signature of the two global currents, which are counterrotating inside the fjord regions with respect to the rim of the coronene subunits.