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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
dc.creator | Darmanović, Darinka | |
dc.creator | Shcherbakov, Igor N. | |
dc.creator | Duboc, Carole | |
dc.creator | Spasojević, Vojislav | |
dc.creator | Hanžel, Darko | |
dc.creator | Anđelković, Katarina | |
dc.creator | Radanović, Dušanka | |
dc.creator | Turel, Iztok | |
dc.creator | Milenković, Milica R. | |
dc.creator | Gruden, Maja | |
dc.creator | Čobeljić, Božidar | |
dc.creator | Zlatar, Matija | |
dc.date.accessioned | 2019-12-19T10:04:47Z | |
dc.date.available | 2020-11-26 | |
dc.date.issued | 2019 | |
dc.identifier.issn | 1932-7447 | |
dc.identifier.issn | 1932-7455 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/3269 | |
dc.description.abstract | Magnetic 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. | en |
dc.publisher | American Chemical Society (ACS) | en |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172055/RS// | |
dc.relation | Slovenian Research Agency (P1-0175) | |
dc.relation | Slovenian Research Agency (P1-0112) | |
dc.relation | Southern Federal University | |
dc.relation.isversionof | https://cer.ihtm.bg.ac.rs/handle/123456789/3269 | |
dc.relation.isversionof | https://doi.org/10.1021/acs.jpcc.9b08066 | |
dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/4438 | |
dc.rights | embargoedAccess | |
dc.source | The Journal of Physical Chemistry C | en |
dc.subject | Magnetic properties | |
dc.subject | Electron paramagnetic resonance spectroscopy | |
dc.subject | Quantum mechanics | |
dc.subject | Mössbauer spectroscopy | |
dc.subject | Magnetic susceptibility measurements | |
dc.subject | ab initio | |
dc.subject | Ligand Field Theory | |
dc.subject | Group theory | |
dc.subject | Magnetic anisotropy | |
dc.subject | Zero Field Splitting | |
dc.subject | LFDFT | |
dc.subject | DFT | |
dc.subject | Theoretical modeling | |
dc.subject | Symmetry | |
dc.subject | Pentagonal Bipyramidal | |
dc.title | 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 | en |
dc.type | article | en |
dc.rights.license | ARR | |
dcterms.abstract | Дубоц, Цароле; Спасојевић, Војислав; Aнђелковић, Катарина; Златар, Матија; Миленковић, Милица; Груден, Маја; Ханжел, Дарко; Дармановић, Даринка; Чобељић, Божидар; Турел, Изток; Радановић, Душанка; Схцхербаков, Игор Н.; | |
dc.citation.volume | 123 | |
dc.citation.issue | 51 | |
dc.citation.spage | 31142 | |
dc.citation.epage | 31155 | |
dc.citation.rank | M21~ | |
dc.description.other | This is the authors' peer-reviewed version of the article: Darmanović Darinka, Shcherbakov Igor N., Duboc Carole, Spasojević Vojislav, Hanžel Darko, Anđelković Katarina, Radanović Dušanka, Turel Iztok, Milenković Milica R., Gruden Maja, Čobeljić Božidar, Zlatar Matija, "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" 123, no. 51 (2019):31142-31155, [https://dx.doi.org/ 10.1021/acs.jpcc.9b08066 ] | |
dc.description.other | The published version: [http://cer.ihtm.bg.ac.rs/handle/123456789/3314] | |
dc.description.other | Supplementary data: [https://cer.ihtm.bg.ac.rs/handle/123456789/4438] | |
dc.identifier.doi | 10.1021/acs.jpcc.9b08066 | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs/bitstream/id/15641/acs.jpcc.9b08066.pdf | |
dc.identifier.scopus | 2-s2.0-85076722011 | |
dc.identifier.wos | 000505632900041 | |
dc.type.version | acceptedVersion |