Prikaz osnovnih podataka o dokumentu
Spherical aromaticity of Jahn-Teller active fullerene ions
dc.creator | Perić, Marko | |
dc.creator | Anđelković, Ljubica | |
dc.creator | Zlatar, Matija | |
dc.creator | Nikolić, Aleksandar S. | |
dc.creator | Daul, Claude | |
dc.creator | Gruden-Pavlović, Maja | |
dc.date.accessioned | 2018-11-22T00:25:19Z | |
dc.date.available | 2018-11-22T00:25:19Z | |
dc.date.issued | 2013 | |
dc.identifier.issn | 0026-9247 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/1588 | |
dc.description.abstract | Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C-60), the fullerene ion C-60 (10+), and the Jahn-Teller active fullerene anion C-60 (-) and cation C-60 (+). Positioning a He-3 nucleus inside the cage of each of these fullerene species facilitates investigations of the substantial differences among them, He-3 NMR chemical shifts can provide important data on the aromatic behavior of these molecular cages. Thus, we also calculated the NMR chemical shift of a He-3 atom positioned at the center of each fullerene species investigated (C-60, C-60 (10+), C-60 (-), and C-60 (+)). The data obtained revealed significant differences in the aromatic behavior of the C-60 (moderately aromatic) and C-60 (10+) (highly aromatic) species. The values of the nucleus-independent chemical shift parameters were also scanned along the intrinsic distortion path for the C-60 (-) and C-60 (+) species. In both cases, antiaromatic character decreases with increasing deviation from high-symmetry structures to low-symmetry global minimum points, resulting in the antiaromatic C-60 (-) and weakly aromatic C-60 (+). | en |
dc.publisher | Springer Wien, Wien | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.relation | Swiss National Science Foundation | |
dc.rights | restrictedAccess | |
dc.source | Monatshefte Fur Chemie | |
dc.subject | Density functional theory | en |
dc.subject | Spherical aromaticity | en |
dc.subject | Jahn-Teller effect | en |
dc.subject | Fullerene ions | en |
dc.title | Spherical aromaticity of Jahn-Teller active fullerene ions | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Груден-Павловић, Маја; Златар, Матија; Даул, Цлауде; Николић, Aлександар; Aндјелковиц, Љубица; Периц, Марко; | |
dc.citation.volume | 144 | |
dc.citation.issue | 6 | |
dc.citation.spage | 817 | |
dc.citation.epage | 823 | |
dc.identifier.wos | 000318870600009 | |
dc.identifier.doi | 10.1007/s00706-013-0943-5 | |
dc.citation.other | 144(6): 817-823 | |
dc.citation.rank | M22 | |
dc.type.version | publishedVersion | en |
dc.identifier.scopus | 2-s2.0-84877746754 |