An octanuclear Schiff- base complex with a Na2Ni6 core: structure, magnetism and DFT calculations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F17%3A73584006" target="_blank" >RIV/61989592:15310/17:73584006 - isvavai.cz</a>
Result on the web
<a href="http://pubs.rsc.org/en/content/articlepdf/2017/ra/c7ra01374d" target="_blank" >http://pubs.rsc.org/en/content/articlepdf/2017/ra/c7ra01374d</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c7ra01374d" target="_blank" >10.1039/c7ra01374d</a>

Result language
angličtina
Original language name
An octanuclear Schiff- base complex with a Na2Ni6 core: structure, magnetism and DFT calculations
Original language description
The octanuclear Na2Ni6 complex (Pr3NH)[Na2Ni6(L)(4)(Bza)(5)(HBza)(OH)(2)(ace)]. Et2O(1),where Pr3NH+ =the tripropylamonium cation, H2L = 2-[(E)-(2-hydroxybenzylidene) amino] phenol, HBza = benzoic acid and ace = acetone, was synthesized and characterized by the elemental analysis, FTIR spectroscopy, single crystal X-ray diffraction analysis, magnetic measurements and DFT calculations. All six NiII atoms are hexacoordinate with the {NiO6} or {NiNO5} chromophores forming two defective dicubane cores. The static magnetic data were fitted to the simplified spin Hamiltonian model which resulted in averaged ferromagnetic and antiferromagnetic exchange parameters J = +5.3 cm(-1), and J = -9.2 cm(-1,) respectively, confirming the predominant role of the antiferromagnetic coupling in 1. The broken symmetry DFT method with various functionals (B3LYP, PBEO, TPPSh and CAM-B3LYP) was used to dissect information about magnetic coupling. As a result, the isotropic exchange parameters (J(ab)) derived by the PBEO or B3LYP functionals seem to be the best to match the experimental magnetic data.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10402 - Inorganic and nuclear chemistry

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)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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