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Aromatic character of O h -C 24 N 24 . A cavernous nitride fullerene bearing N 4 -macrocycle motifs

dc.contributor.authorCharistos N.D.
dc.contributor.authorJin P.
dc.contributor.authorMuñoz-Castro A.
dc.date.accessioned2020-09-02T22:14:50Z
dc.date.available2020-09-02T22:14:50Z
dc.date.issued2019
dc.identifier10.1002/qua.25919
dc.identifier.citation119, 13, -
dc.identifier.issn00207608
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4008
dc.descriptionSpherical fullerenes offer noteworthy structures usually involving six- and five-membered faces, with application in technological issues. In this sense, cavernous spherical-like structures bearing larger holes provide interesting examples for further understanding of structure-properties relationship. Here, we explored the magnetic response of a proposed cavernous nitride fullerene, C 24 N 24 , which has a O h -symmetry with six N 4 -macrocyclic and eight 1,3,5-triazine faces displaying 48-π electrons. C 24 N 24 exhibits a local aromatic behavior owing to the contrasting antiaromatic response of the N 4 -macrocyclic faces and the aromatic character of the 1,3,5-triazine faces. Thus, the overall structure is ascribed as a local aromatic species, where the triazine faces exhibit the characteristic shielding cone for aromatic rings. Furthermore, the constructive combination of local shielding cones in C 24 N 24 delivers a related shielding-cone response, as expected for a perfect aromatic cage. Hence, the local aromatic/nonaromatic/antiaromatic sections exhibit an additive or subtractive interaction, leading to a characteristic response inherent to the nature of the spherical cage. We expect that further study of the interplay between different aromatic and antiaromatic faces in fullerene-like cages can deliver interesting pseudo-aromatic or pseudo-antiaromatic spherical species. © 2019 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectaromaticity
dc.subjectcavernous
dc.subjectfullerene
dc.subjectmagnetic fields
dc.subjectAromatic compounds
dc.subjectFullerenes
dc.subjectMagnetic fields
dc.subjectNitrides
dc.subjectShielding
dc.subjectSpheres
dc.subject1 ,3 ,5-triazines
dc.subjectAromatic behavior
dc.subjectAromatic species
dc.subjectAromaticities
dc.subjectcavernous
dc.subjectMagnetic response
dc.subjectSpherical fullerenes
dc.subjectStructure-properties relationships
dc.subjectAromatization
dc.titleAromatic character of O h -C 24 N 24 . A cavernous nitride fullerene bearing N 4 -macrocycle motifs
dc.typeArticle


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