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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

<a href="/cs/project/LO1305" target="_blank" >LO1305: Rozvoj centra pokročilých technologií a materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

RSC Advances (online)

ISSN

2046-2069

e-ISSN

—

Svazek periodika

7

Číslo periodika v rámci svazku

42

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

25821-25827

Kód UT WoS článku

000401815800004

EID výsledku v databázi Scopus

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