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 K. | |
dc.creator | Radanović, Dušanka D. | |
dc.creator | Turel, Iztok | |
dc.creator | Milenković, Milica R. | |
dc.creator | Gruden, Maja | |
dc.creator | Čobeljić, Božidar | |
dc.creator | Zlatar, Matija | |
dc.date.accessioned | 2020-02-24T14:50:13Z | |
dc.date.available | 2020-08-23 | |
dc.date.issued | 2019 | |
dc.identifier.issn | 1932-7447 | |
dc.identifier.issn | 1932-7455 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/3856 | |
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. | |
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.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 | Златар, 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.volume | 123 | |
dc.citation.issue | 51 | |
dc.citation.spage | 31142 | |
dc.citation.epage | 31155 | |
dc.identifier.wos | 000505632900041 | |
dc.identifier.doi | 10.1021/acs.jpcc.9b08066 | |
dc.citation.rank | M21~ | |
dc.description.other | This 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.other | Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3857] | |
dc.type.version | acceptedVersion | |
dc.identifier.scopus | 2-s2.0-85076722011 | |
dc.identifier.fulltext | https://cherry.chem.bg.ac.rs/bitstream/id/16718/Combined_Experimental_and_acc_2019.pdf | |