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dc.creatorPerić, Marko
dc.creatorNiketić, Svetozar R.
dc.creatorZlatar, Matija
dc.creatorGruden-Pavlović, Maja
dc.creatorGrubišić, Sonja
dc.date.accessioned2019-01-30T17:28:36Z
dc.date.available2019-01-30T17:28:36Z
dc.date.issued2011
dc.identifier.issn0026-9247
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/918
dc.description.abstractMagnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and [{Mn(4-Clpcyd)(EtOH)(phen)}(2)(mu-4-Clpcyd)(2)] (where Xpcyd = halogeno-phenylcyanamido; phen = 1,10-phenanthroline) have been explored by means of density functional theory (DFT). Exchange coupling constants were calculated from the energy differences between the high-spin and broken-symmetry states. Very good agreement between theoretical and experimental data was achieved. The g-tensor calculations were performed employing the coupled perturbed Kohn-Sham equations. Molecular mechanics calculations have been performed to elucidate structural features in the five complexes. Finally, the reliability of the molecular mechanics results was confirmed by comparing the magnetic couplings calculated on optimized structures with experimental data.en
dc.publisherSpringer Wien, Wien
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsrestrictedAccess
dc.sourceMonatshefte Fur Chemie
dc.subjectQuantum chemical calculationsen
dc.subjectForce-field calculationsen
dc.subjectTransition-metal compoundsen
dc.subjectMagnetic couplingsen
dc.subjectZero-field splittingen
dc.titleDFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging liganden
dc.typearticle
dc.rights.licenseARR
dcterms.abstractПериц, Марко; Златар, Матија; Груден-Павловић, Маја; Грубишић, Соња; Никетиц, Светозар;
dc.citation.volume142
dc.citation.issue6
dc.citation.spage585
dc.citation.epage592
dc.citation.other142(6): 585-592
dc.citation.rankM22
dc.identifier.doi10.1007/s00706-011-0502-x
dc.identifier.rcubConv_2618
dc.identifier.scopus2-s2.0-79958169235
dc.identifier.wos000290545800007
dc.type.versionpublishedVersion


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