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Aromatic character of O h -C 24 N 24 . A cavernous nitride fullerene bearing N 4 -macrocycle motifs
dc.contributor.author | Charistos N.D. | |
dc.contributor.author | Jin P. | |
dc.contributor.author | Muñoz-Castro A. | |
dc.date.accessioned | 2020-09-02T22:14:50Z | |
dc.date.available | 2020-09-02T22:14:50Z | |
dc.date.issued | 2019 | |
dc.identifier | 10.1002/qua.25919 | |
dc.identifier.citation | 119, 13, - | |
dc.identifier.issn | 00207608 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/4008 | |
dc.description | Spherical 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.iso | en | |
dc.publisher | John Wiley and Sons Inc. | |
dc.subject | aromaticity | |
dc.subject | cavernous | |
dc.subject | fullerene | |
dc.subject | magnetic fields | |
dc.subject | Aromatic compounds | |
dc.subject | Fullerenes | |
dc.subject | Magnetic fields | |
dc.subject | Nitrides | |
dc.subject | Shielding | |
dc.subject | Spheres | |
dc.subject | 1 ,3 ,5-triazines | |
dc.subject | Aromatic behavior | |
dc.subject | Aromatic species | |
dc.subject | Aromaticities | |
dc.subject | cavernous | |
dc.subject | Magnetic response | |
dc.subject | Spherical fullerenes | |
dc.subject | Structure-properties relationships | |
dc.subject | Aromatization | |
dc.title | Aromatic character of O h -C 24 N 24 . A cavernous nitride fullerene bearing N 4 -macrocycle motifs | |
dc.type | Article |