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dc.creatorPeric, Marko
dc.creatorAnđelković, Ljubica
dc.creatorZlatar, Matija
dc.creatorDaul, Claude
dc.creatorGruden-Pavlović, Maja
dc.date.accessioned2019-01-30T17:39:26Z
dc.date.available2019-01-30T17:39:26Z
dc.date.issued2014
dc.identifier.issn0277-5387
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1427
dc.description.abstractDensity functional theory (DFT) calculations were performed to investigate aromaticity of tetra atomic metalloid clusters, As-4(2-) and Sb-4(2-). The careful analysis of nuclear independent chemical shifts (NICS) revealed strong sigma antiaromatic and week pi aromatic character of investigated species. This unexpected behavior is explained through the analysis of antagonistic paratropic and diatropic contributions, and with detailed adaptive natural density partitioning (AdNDP) analysis. Furthermore, we investigated aromatic/antiaromatic behavior of Jahn-Teller (JT) active species As-4(-) and Sb-4(-). NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) showing strong antiaromaticity which decreases with increasing deviation from D-4h to D-2h symmetry.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.sourcePolyhedron
dc.subjectDFTen
dc.subjectMetalloid clustersen
dc.subjectAromaticityen
dc.subjectJahn-Telleren
dc.titleDFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clustersen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractПериц, Марко; Златар, Матија; Груден-Павловић, Маја; Aнђелковић, Љубица; Даул, Цлауде;
dc.citation.volume80
dc.citation.spage69
dc.citation.epage80
dc.citation.other80: 69-80
dc.citation.rankM22
dc.identifier.doi10.1016/j.poly.2014.02.005
dc.identifier.rcubConv_3208
dc.identifier.scopus2-s2.0-84905486047
dc.identifier.wos000341348300010
dc.type.versionpublishedVersion


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