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dc.creatorAnđelković, Ljubica
dc.creatorPerić, Marko
dc.creatorZlatar, Matija
dc.creatorGrubišić, Sonja
dc.creatorGruden-Pavlović, Maja
dc.date.accessioned2019-01-30T17:30:14Z
dc.date.available2019-01-30T17:30:14Z
dc.date.issued2012
dc.identifier.issn0040-4039
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/996
dc.description.abstractThe aromatic/antiaromatic behavior of the Jahn-Teller UT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic susceptibility. NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for the benzene cation showing antiaromaticity which decreases with increasing deviation from D-6h to D-2h symmetry. Changes in NICS values along the IDP from D-6h to C-2v in the benzene anion revealed non-aromatic character.en
dc.publisherPergamon-Elsevier Science Ltd, Oxford
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationSwiss National Science Foundation
dc.rightsrestrictedAccess
dc.sourceTetrahedron Letters
dc.subjectDFTen
dc.subjectAromaticityen
dc.subjectJahn-Teller effecten
dc.subjectIntrinsic Distortion Pathen
dc.titleMagnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?en
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГруден-Павловић, Маја; Грубишић, Соња; Aнђелковић, Љубица; Периц, Марко; Златар, Матија;
dc.citation.volume53
dc.citation.issue7
dc.citation.spage794
dc.citation.epage799
dc.citation.other53(7): 794-799
dc.citation.rankM22
dc.identifier.doi10.1016/j.tetlet.2011.12.008
dc.identifier.rcubConv_2743
dc.identifier.scopus2-s2.0-84855837871
dc.identifier.wos000300518900018
dc.type.versionpublishedVersion


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