Experimental and Theoretical Investigations of Magnetic Exchange Pathways in Structurally Diverse Iron(III) Schiff-Base Complexes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33156218" target="_blank" >RIV/61989592:15310/15:33156218 - isvavai.cz</a>
Result on the web
<a href="http://pubs.acs.org/doi/10.1021/acs.inorgchem.5b01271" target="_blank" >http://pubs.acs.org/doi/10.1021/acs.inorgchem.5b01271</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.inorgchem.5b01271" target="_blank" >10.1021/acs.inorgchem.5b01271</a>

Result language
angličtina
Original language name
Experimental and Theoretical Investigations of Magnetic Exchange Pathways in Structurally Diverse Iron(III) Schiff-Base Complexes
Original language description
The synthesis, and structural and magnetic properties, of the new iron(III) Schiff base complexes with the {O',N,O ''}-chelating ligand H2L (2-hydroxyphenylsalicylaldimine) are reported: K[FeL2].H2O (1), (Pr3NH)[FeL2](2)CH3OH (2), [FeL(bpyO(2)) (CH3OH)][FeL2]CH3OH (3), [Fe2L3(CH3OH)](2)CH3OH.H2O (4), and [{Fe2L2}(mu-OH)(2){Fe2L2}(bpyO(2))}2}[BPh4](2).2H(2)O (5), where Pr3N1-1 represents the tripropylammonium cation and bpyO(2) stands for 2,2'-bipyridineN-dioxide. A thorough density functional theory (DFT) study of magnetic interactions (the isotropic exchange) at the B3LYP/def-TZVP level of theory was employed, and calculations have revealed superexchange pathways through intramolecular/intermolecular noncovalent contacts and/or covalent bonds, which helped us to postulate trustworthy spin Hamiltonians for magnetic analysis of experimental data. The good agreement between theoretically calculated and experimentally derived isotropic exchange parameters suggests that this procedure is a
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CA - Inorganic chemistry
OECD FORD branch
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Project
<a href="/en/project/LO1305" target="_blank" >LO1305: Development of the center of advanced technologies and materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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