Jump to main content
Jump to site search

Issue 42, 2017, Issue in Progress
Previous Article Next Article

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

Author affiliations

Abstract

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, PBE0, TPPSh and CAM-B3LYP) was used to dissect information about magnetic coupling. As a result, the isotropic exchange parameters (Jab) derived by the PBE0 or B3LYP functionals seem to be the best to match the experimental magnetic data.

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

Back to tab navigation

Supplementary files

Article information


Submitted
02 Feb 2017
Accepted
02 May 2017
First published
15 May 2017

This article is Open Access

RSC Adv., 2017,7, 25821-25827
Article type
Paper

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

M. Machata, I. Nemec, R. Herchel and Z. Trávníček, RSC Adv., 2017, 7, 25821
DOI: 10.1039/C7RA01374D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements