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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 | 2019-12-27T07:33:07Z | |
dc.date.available | 2019-12-27T07:33:07Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 1932-7447 | |
dc.identifier.issn | 1932-7455 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/3314 | |
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.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/4438 | |
dc.rights | restrictedAccess | |
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 | Турел, Изток; Дармановић, Даринка; Схцхербаков, Игор Н.; Дубоц, Цароле; Спасојевић, Војислав; Ханжел, Дарко; Aнђелковић, Катарина; Радановић, Душанка; Груден, Маја; Чобељић, Божидар; Златар, Матија; Миленковић, Милица; | |
dc.citation.volume | 123 | |
dc.citation.issue | 51 | |
dc.citation.spage | 31142 | |
dc.citation.epage | 31155 | |
dc.citation.rank | M21~ | |
dc.description.other | The peer-reviewed version: [http://cer.ihtm.bg.ac.rs/handle/123456789/3269] | |
dc.description.other | Supplementary data: [https://cer.ihtm.bg.ac.rs/handle/123456789/4438] | |
dc.identifier.doi | 10.1021/acs.jpcc.9b08066 | |
dc.identifier.scopus | 2-s2.0-85076722011 | |
dc.identifier.wos | 000505632900041 | |
dc.type.version | publishedVersion |