Show simple item record

dc.creatorAnđelković, Ljubica
dc.creatorStepanović, Stepan
dc.creatorVlahović, Filip
dc.creatorZlatar, Matija
dc.creatorGruden, Maja
dc.date.accessioned2019-01-30T17:49:52Z
dc.date.available2019-01-30T17:49:52Z
dc.date.issued2016
dc.identifier.issn1463-9076
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1928
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.rightsrestrictedAccess
dc.sourcePhysical Chemistry Chemical Physics
dc.titleResolving the origin of the multimode Jahn-Teller effect in metallophthalocyaninesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractВлаховиц, Ф.; Aнђелковић, Љубица; Груден, Маја; Златар, Матија; Степановић, Степан;
dc.citation.volume18
dc.citation.issue42
dc.citation.spage29122
dc.citation.epage29130
dc.citation.other18(42): 29122-29130
dc.citation.rankM21
dc.description.otherThe peer-reviewed version: [http://cer.ihtm.bg.ac.rs/handle/123456789/2909]
dc.identifier.pmid27730225
dc.identifier.doi10.1039/c6cp03859j
dc.identifier.rcubConv_3616
dc.identifier.scopus2-s2.0-84994061062
dc.identifier.wos000387024300012
dc.type.versionpublishedVersion


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record