Computational study of exchange coupling in homo- and heterometallic oxo- and carboxylato bridged trinuclear complexes with triangular {Fe III 2 M(μ 3 -O)} (M = Fe III , Ni II , Co II ) core
3
L.V. Pisarzhevskii Institute of Physical Chemistry of the National Academy of Sciences of the Ukraine, Kiev, Ukraine
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Тип публикации: Journal Article
Дата публикации: 2014-09-01
scimago Q3
wos Q2
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SJR: 0.393
CiteScore: 5.5
Impact factor: 3.2
ISSN: 00201693, 18733255
Materials Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Краткое описание
Abstract Using broken symmetry approach (DFT-BS, 6-311G(d)/B3LYP level of theory) the structure and magnetic exchange interactions in homo- and heterometallic oxo-centered trinuclear carboxylate complexes [Fe2M(μ3-O)(RCO2)6(H2O)3]n+ (M = FeIII, n = 1; NiII, CoII, n = 0; R = C(CH3)3, CH3, CCl3, CF3) were evaluated. The influence of metal ion and the nature of the carboxylate bridging ligand on the structure and magnetic properties of trinuclear complex is discussed. It was shown, that antiferromagnetic exchange interactions in both FeIII–FeIII and FeIII–MII (M = Ni, Co) pairs weakens in the row trimethylacetate > acetate > trichloroacetate ≈ trifluoroacetate.
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Shcherbakov I. N. et al. Computational study of exchange coupling in homo- and heterometallic oxo- and carboxylato bridged trinuclear complexes with triangular {Fe III 2 M(μ 3 -O)} (M = Fe III , Ni II , Co II ) core // Inorganica Chimica Acta. 2014. Vol. 421. pp. 507-512.
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Shcherbakov I. N., Ivanova T. M., Kiskin M. A., Kolotilov S. V., Novotortsev V. M., Eremenko I. L., Kogan V. A. Computational study of exchange coupling in homo- and heterometallic oxo- and carboxylato bridged trinuclear complexes with triangular {Fe III 2 M(μ 3 -O)} (M = Fe III , Ni II , Co II ) core // Inorganica Chimica Acta. 2014. Vol. 421. pp. 507-512.
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TY - JOUR
DO - 10.1016/j.ica.2014.07.010
UR - https://doi.org/10.1016/j.ica.2014.07.010
TI - Computational study of exchange coupling in homo- and heterometallic oxo- and carboxylato bridged trinuclear complexes with triangular {Fe III 2 M(μ 3 -O)} (M = Fe III , Ni II , Co II ) core
T2 - Inorganica Chimica Acta
AU - Shcherbakov, Igor N.
AU - Ivanova, Tatiana M
AU - Kiskin, Mikhail A.
AU - Kolotilov, Sergey V.
AU - Novotortsev, Vladimir M.
AU - Eremenko, Igor L.
AU - Kogan, Victor A.
PY - 2014
DA - 2014/09/01
PB - Elsevier
SP - 507-512
VL - 421
SN - 0020-1693
SN - 1873-3255
ER -
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@article{2014_Shcherbakov,
author = {Igor N. Shcherbakov and Tatiana M Ivanova and Mikhail A. Kiskin and Sergey V. Kolotilov and Vladimir M. Novotortsev and Igor L. Eremenko and Victor A. Kogan},
title = {Computational study of exchange coupling in homo- and heterometallic oxo- and carboxylato bridged trinuclear complexes with triangular {Fe III 2 M(μ 3 -O)} (M = Fe III , Ni II , Co II ) core},
journal = {Inorganica Chimica Acta},
year = {2014},
volume = {421},
publisher = {Elsevier},
month = {sep},
url = {https://doi.org/10.1016/j.ica.2014.07.010},
pages = {507--512},
doi = {10.1016/j.ica.2014.07.010}
}