Magnetic couplings in oxalate-bridged binuclear complexes, namely five isomers of [(VO)(2)(ox)(SCN)(6)](4-), trans-(equatorial, equatorial), cis-(equatorial, equatorial), trans-(axial, axial), cis-(axial, axial), and (axial, equatorial), as well as [Cr-2(ox)(SCN)(8)](4-), [Fe-2(ox)(SCN)(8)](4-), [CrFe(ox)(SCN)(8)](4-), [Fe-2(ox)(5)](4-), [Cr-2(ox)(5)](4-), [Ni-2(ox)(5)](6-), and [Cu-2(ox)(C12H8N2)(2)](2+), were calculated with the broken symmetry approach. Predominant antiferromagnetic coupling is found in almost all investigated complexes, except in [CrFe(ox)(SCN)(8)](4-). The best agreement with experimental values for the exchange coupling constants were obtained at the B3LYP level of theory, whereas the non-hybrid functionals gave the best trend for the investigated vanadium complexes. The linear relationship between coupling constant and (epsilon (2) - epsilon (1))(2) as well as linear dependence of J and the square of overlap integral of magnetic orbitals was estimated.
Keywords:
Density functional theory / Binuclear oxalate complexes / Magnetic couplings / Broken symmetry
TY - JOUR
AU - Perić, Marko
AU - Zlatar, Matija
AU - Gruden-Pavlović, Maja
AU - Grubišić, Sonja
PY - 2012
UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1031
AB - Magnetic couplings in oxalate-bridged binuclear complexes, namely five isomers of [(VO)(2)(ox)(SCN)(6)](4-), trans-(equatorial, equatorial), cis-(equatorial, equatorial), trans-(axial, axial), cis-(axial, axial), and (axial, equatorial), as well as [Cr-2(ox)(SCN)(8)](4-), [Fe-2(ox)(SCN)(8)](4-), [CrFe(ox)(SCN)(8)](4-), [Fe-2(ox)(5)](4-), [Cr-2(ox)(5)](4-), [Ni-2(ox)(5)](6-), and [Cu-2(ox)(C12H8N2)(2)](2+), were calculated with the broken symmetry approach. Predominant antiferromagnetic coupling is found in almost all investigated complexes, except in [CrFe(ox)(SCN)(8)](4-). The best agreement with experimental values for the exchange coupling constants were obtained at the B3LYP level of theory, whereas the non-hybrid functionals gave the best trend for the investigated vanadium complexes. The linear relationship between coupling constant and (epsilon (2) - epsilon (1))(2) as well as linear dependence of J and the square of overlap integral of magnetic orbitals was estimated.
PB - Springer Wien, Wien
T2 - Monatshefte Fur Chemie
T1 - Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes
VL - 143
IS - 4
SP - 569
EP - 577
DO - 10.1007/s00706-011-0705-1
ER -
@article{
author = "Perić, Marko and Zlatar, Matija and Gruden-Pavlović, Maja and Grubišić, Sonja",
year = "2012",
abstract = "Magnetic couplings in oxalate-bridged binuclear complexes, namely five isomers of [(VO)(2)(ox)(SCN)(6)](4-), trans-(equatorial, equatorial), cis-(equatorial, equatorial), trans-(axial, axial), cis-(axial, axial), and (axial, equatorial), as well as [Cr-2(ox)(SCN)(8)](4-), [Fe-2(ox)(SCN)(8)](4-), [CrFe(ox)(SCN)(8)](4-), [Fe-2(ox)(5)](4-), [Cr-2(ox)(5)](4-), [Ni-2(ox)(5)](6-), and [Cu-2(ox)(C12H8N2)(2)](2+), were calculated with the broken symmetry approach. Predominant antiferromagnetic coupling is found in almost all investigated complexes, except in [CrFe(ox)(SCN)(8)](4-). The best agreement with experimental values for the exchange coupling constants were obtained at the B3LYP level of theory, whereas the non-hybrid functionals gave the best trend for the investigated vanadium complexes. The linear relationship between coupling constant and (epsilon (2) - epsilon (1))(2) as well as linear dependence of J and the square of overlap integral of magnetic orbitals was estimated.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes",
volume = "143",
number = "4",
pages = "569-577",
doi = "10.1007/s00706-011-0705-1"
}
Perić, M., Zlatar, M., Gruden-Pavlović, M.,& Grubišić, S.. (2012). Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes. in Monatshefte Fur Chemie
Springer Wien, Wien., 143(4), 569-577.
https://doi.org/10.1007/s00706-011-0705-1
Perić M, Zlatar M, Gruden-Pavlović M, Grubišić S. Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes. in Monatshefte Fur Chemie. 2012;143(4):569-577.
doi:10.1007/s00706-011-0705-1 .
Perić, Marko, Zlatar, Matija, Gruden-Pavlović, Maja, Grubišić, Sonja, "Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes" in Monatshefte Fur Chemie, 143, no. 4 (2012):569-577,
https://doi.org/10.1007/s00706-011-0705-1 . .
