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dc.creatorDarmanović, Darinka
dc.creatorShcherbakov, Igor N.
dc.creatorDuboc, Carole
dc.creatorSpasojević, Vojislav
dc.creatorHanžel, Darko
dc.creatorAnđelković, Katarina K.
dc.creatorRadanović, Dušanka D.
dc.creatorTurel, Iztok
dc.creatorMilenković, Milica R.
dc.creatorGruden, Maja
dc.creatorČobeljić, Božidar
dc.creatorZlatar, Matija
dc.date.accessioned2020-02-24T14:50:13Z
dc.date.available2020-08-23
dc.date.issued2019
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/3856
dc.description.abstractMagnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] equatorial ligand and isothiocyanato axial ligands has been investigated by magnetic susceptibility measurements, powder X-band electron paramagnetic resonance (EPR) spectroscopy, Mössbauer spectroscopy, ab initio, and ligand-field density functional theory (LFDFT) calculations. The studied complexes display three distinct types of magnetic anisotropy. Co(II) complexes (1 and 2) show an easy plane anisotropy with large and positive D values and negligible rhombicity. The Ni(II) complex (5) has uniaxial magnetic anisotropy with a negative D value. Fe(III) complexes (3 and 4) have small zero-field splitting (ZFS) parameters. Theoretical modeling is used to rationalize the magnetic anisotropy in these systems and to identify the most important excited states that are responsible for the zero-field splitting. These excitations are a consequence of the electronic structure of the central metal ion in ideal pentagonal bipyramidal coordination.
dc.publisherAmerican Chemical Society (ACS)en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172055/RS//
dc.relationSlovenian Research Agency (P1-0175)
dc.relationSlovenian Research Agency (P1-0112)
dc.relationSouthern Federal University
dc.rightsembargoedAccess
dc.sourceThe Journal of Physical Chemistry Cen
dc.subjectMagnetic properties
dc.subjectElectron paramagnetic resonance spectroscopy
dc.subjectQuantum mechanics
dc.subjectMössbauer spectroscopy
dc.subjectMagnetic susceptibility measurements
dc.subjectab initio
dc.subjectLigand Field Theory
dc.subjectGroup theory
dc.subjectMagnetic anisotropy
dc.subjectZero Field Splitting
dc.subjectLFDFT
dc.subjectDFT
dc.subjectTheoretical modeling
dc.subjectSymmetry
dc.subjectPentagonal Bipyramidal
dc.titleCombined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazoneen
dc.typearticleen
dc.rights.licenseARR
dcterms.abstractЗлатар, Матија; Груден, Маја; Миленковић, Милица Р.; Турел, Изток; Радановић, Душанка Д.; Схцхербаков, Игор Н.; Дармановић, Даринка; Ханжел, Дарко; Чобељић, Божидар; Дубоц, Цароле; Спасојевић, Војислав; Aнђелковић, Катарина К.;
dc.citation.volume123
dc.citation.issue51
dc.citation.spage31142
dc.citation.epage31155
dc.identifier.wos000505632900041
dc.identifier.doi10.1021/acs.jpcc.9b08066
dc.citation.rankM21~
dc.description.otherThis is the peer-reviewed version of the following article: Darmanović, D.; Shcherbakov, I. N.; Duboc, C.; Spasojević, V.; Hanžel, D.; AnÄ’elković, K.; Radanović, D.; Turel, I.; Milenković, M.; Gruden, M.; et al. Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone. Journal of Physical Chemistry C 2019, 123 (51), 31142–31155. [https://doi.org/10.1021/acs.jpcc.9b08066]
dc.description.otherSupplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3857]
dc.type.versionacceptedVersion
dc.identifier.scopus2-s2.0-85076722011
dc.identifier.fulltexthttp://cherry.chem.bg.ac.rs/bitstream/id/16718/Combined_Experimental_and_acc_2019.pdf


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