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dc.creatorAnđelković, Ljubica
dc.creatorPerić, Marko
dc.creatorZlatar, Matija
dc.creatorGruden-Pavlović, Maja
dc.date.accessioned2019-01-30T17:45:12Z
dc.date.available2019-01-30T17:45:12Z
dc.date.issued2015
dc.identifier.issn0352-5139
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1703
dc.description.abstractThe aromatic/anti-aromatic behavior of the cyclopentadienyl anion (Cp-), bis(eta(5)-cyclopentadienypiron(II) (Fe(Cp)(2)), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp-center dot) and bis(eta(5)-cyclopentadienyl)cobalt(II) (Co(Cp)(2)) were investigated using density functional theory (DFT) calculations of the nuclear independent chemical shifts (NICS). According to the NICS values, pentagon ring in Fe(Cp)(2) is more aromatic than that of the isolated Cp. The NICS parameters were scanned along the Intrinsic Distortion Path (IDP) for Cp-center dot and Co(Cp)(2) showing anti-aromaticity, which decreased with increasing deviation from the high symmetry D-5h to the low symmetry (LS) C-2v. Changes in the NICS values along the IDP revealed that Co(Cp)(2) in the LS nuclear arrangement has aromatic character, in contrast to the case of Cp-center dot.en
dc.publisherSerbian Chemical Soc, Belgrade
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsopenAccess
dc.sourceJournal of the Serbian Chemical Society
dc.subjectvibronic couplingen
dc.subjectDFTen
dc.subjectaromaticityen
dc.subjectmetalloceneen
dc.titleNucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltoceneen
dc.typearticle
dc.rights.licenseBY-NC-ND
dcterms.abstractГруден-Павловић, Маја; Периц, Марко; Златар, Матија; Aнђелковић, Љубица;
dc.citation.volume80
dc.citation.issue7
dc.citation.spage877
dc.citation.epage888
dc.citation.other80(7): 877-888
dc.citation.rankM23
dc.identifier.doi10.2298/JSC141107025A
dc.identifier.rcubConv_3384
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs//bitstream/id/8154/1701.pdf
dc.identifier.scopus2-s2.0-84938922444
dc.identifier.wos000359326100004
dc.type.versionpublishedVersion


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