Приказ основних података о документу

dc.creatorPeric, Marko
dc.creatorAndjelkovic, Ljubica
dc.creatorZlatar, Matija
dc.creatorNikolić, Aleksandar
dc.creatorDaul, Claude
dc.creatorGruden-Pavlović, Maja
dc.date.accessioned2018-11-22T00:25:19Z
dc.date.available2018-11-22T00:25:19Z
dc.date.issued2013
dc.identifier.issn0026-9247
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1588
dc.description.abstractDensity 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.publisherSpringer Wien, Wien
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationSwiss National Science Foundation
dc.rightsrestrictedAccess
dc.sourceMonatshefte Fur Chemie
dc.subjectDensity functional theoryen
dc.subjectSpherical aromaticityen
dc.subjectJahn-Teller effecten
dc.subjectFullerene ionsen
dc.titleSpherical aromaticity of Jahn-Teller active fullerene ionsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГруден-Павловић, Маја; Златар, Матија; Даул, Цлауде; Николић, Aлександар; Aндјелковиц, Љубица; Периц, Марко;
dc.citation.volume144
dc.citation.issue6
dc.citation.spage817
dc.citation.epage823
dc.identifier.wos000318870600009
dc.identifier.doi10.1007/s00706-013-0943-5
dc.citation.other144(6): 817-823
dc.citation.rankM22
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-84877746754
dc.identifier.rcubKon_2419


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Приказ основних података о документу