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dc.creatorAnđelković, Ljubica
dc.creatorStepanović, Stepan
dc.creatorVlahović, Filip
dc.creatorZlatar, Matija
dc.creatorGruden, Maja
dc.date.accessioned2019-05-30T07:30:53Z
dc.date.available2017-09-28
dc.date.issued2016
dc.identifier.issn1463-9076
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2909
dc.description.abstractA detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.en
dc.publisherRoyal Soc Chemistry, Cambridge
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsembargoedAccess
dc.sourcePhysical Chemistry Chemical Physics
dc.titleResolving the origin of the multimode Jahn-Teller effect in metallophthalocyaninesen
dc.typearticle
dc.rights.licenseBY-NC-ND
dcterms.abstractСтепановић, Степан; Груден, Маја; Aнђелковић, Љубица; Златар, Матија; Влаховиц, Ф.;
dc.citation.volume18
dc.citation.issue42
dc.citation.spage29122
dc.citation.epage29130
dc.citation.other18(42): 29122-29130
dc.citation.rankM21
dc.description.other[http://cer.ihtm.bg.ac.rs/handle/123456789/1928]
dc.description.otherThis is peer-reviewed version of the article: [https://dx.doi.org/10.1039/C6CP03859J]
dc.identifier.pmid27730225
dc.identifier.doi10.1039/c6cp03859j
dc.identifier.rcubConv_3616
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/7047/PCCP_accepted_phtalo.pdf
dc.identifier.scopus2-s2.0-84994061062
dc.identifier.wos000387024300012
dc.type.versionacceptedVersion


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