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Supporting Information for: "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 | 2021-04-13T17:51:28Z | |
dc.date.available | 2021-04-13T17:51:28Z | |
dc.date.issued | 2019 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/4438 | |
dc.description.abstract | Comparison of the EPR spectra of 1 and 2 (Figure S1); additional Mössbauer spectra (Figures S2–S5); Kohn–Sham molecular orbitals with dominant metal d character (Figures S6–S8); calculated principal components of the g-tensor (Table S1); calculated J values (Table S2); transition energies and contributions of the excited states to D and E (Tables S3–S6); d-orbital splitting according to AI-LFT (Table S7); composition of the multideterminant wave function of the ground and selected excited states (Table S8). | 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.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/3314 | |
dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/3269 | |
dc.relation.isreferencedby | https://doi.org/10.1021/acs.jpcc.9b08066 | |
dc.rights | openAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc/4.0/ | |
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 | Supporting Information for: "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 | dataset | en |
dc.rights.license | BY-NC | |
dcterms.abstract | Aнђелковић, Катарина; Спасојевић, Војислав; Дубоц, Цароле; Схцхербаков, Игор Н.; Груден, Маја; Златар, Матија; Дармановић, Даринка; Миленковић, Милица Р.; Чобељић, Божидар; Ханжел, Дарко; Турел, Изток; Радановић, Душанка; | |
dc.description.other | This is Supplementary information for: 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 of the article: [http://cer.ihtm.bg.ac.rs/handle/123456789/3314] | |
dc.description.other | The peer-reviewed version of the article: [http://cer.ihtm.bg.ac.rs/handle/123456789/3269] | |
dc.identifier.doi | 10.1021/acs.jpcc.9b08066.s001 | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs/bitstream/id/19794/jp9b08066_si_001.pdf | |
dc.type.version | publishedVersion |