Publication in RSC Advances

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.




Date: 2. may 2017 | Author: agch

Department of Inorganic Chemistry

Faculty of Science
Palacký University in Olomouc

17. listopadu 12
CZ-771 46 Olomouc
Czech Republic

tel: +420 585 634 351
fax: +420 585 634 357
email : agch(at)