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Spin Crossover in Iron(II) Complexes with Mixed Nitrogen-Sulfur Coordination: DFT Modeling

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dc.contributor.author KLOKISHNER, S. I.
dc.contributor.author REU, O. S.
dc.date.accessioned 2020-05-27T17:02:21Z
dc.date.available 2020-05-27T17:02:21Z
dc.date.issued 2019
dc.identifier.citation KLOKISHNER, S. I., REU, O. S. Spin Crossover in Iron(II) Complexes with Mixed Nitrogen-Sulfur Coordination: DFT Modeling. In: ICNMBE-2019: International conference on Nanotechnologies and Biomedical Engineering: proc. of the 4rd intern. conf., Sept. 18-21, 2019: Program and Abstract Book. Chişinău, 2019, p. 73. ISBN 978-9975-72-392-3. en_US
dc.identifier.isbn 978-9975-72-392-3
dc.identifier.uri http://repository.utm.md/handle/5014/8412
dc.identifier.uri https://doi.org/10.1007/978-3-030-31866-6_7
dc.description Access full text - https://doi.org/10.1007/978-3-030-31866-6_7 en_US
dc.description.abstract The majority of known FeII spin crossover (SCO) complexes are based on a homogeneous octahedral nitrogen coordination of the metal ion. Currently a new type of compounds with mixed nitrogen-sulfur ligand surroundings of the iron(II) ions demonstrating spin transitions has attracted much attention. Despite the comprehensive experimental characterization the origin of SCO phenomena in these complexes has not been elucidated. In the present paper on the basis of DFT calculations we describe the course of the spin transformation in the γ-polymorph of the [Fe(bpte)(NCSe)2] compound containing in the unit cell two different types of iron(II) ions which differ in the geometry of the {N4S2} ligand surroundings. To prove the adequacy of the suggested approach in the present paper the well known picture of SCO in the thoroughly characterized classic [Fe(ptz)6](BF4)2 compound is also reproduced. en_US
dc.language.iso en en_US
dc.publisher Tehnica UTM en_US
dc.rights Attribution-NonCommercial-NoDerivs 3.0 United States *
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/3.0/us/ *
dc.subject iron(II) ions en_US
dc.subject mixed nitrogen-sulfur coordination en_US
dc.title Spin Crossover in Iron(II) Complexes with Mixed Nitrogen-Sulfur Coordination: DFT Modeling en_US
dc.type Article en_US


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