Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes
Само за регистроване кориснике
2012
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
Density functional theory / Binuclear oxalate complexes / Magnetic couplings / Broken symmetryИзвор:
Monatshefte Fur Chemie, 2012, 143, 4, 569-577Издавач:
- Springer Wien, Wien
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-172035)
- COST CMST Action [CM1002]
DOI: 10.1007/s00706-011-0705-1
ISSN: 0026-9247
WoS: 000301585000008
Scopus: 2-s2.0-84859269277
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Perić, Marko AU - Zlatar, Matija AU - Gruden-Pavlović, Maja AU - Grubišić, Sonja PY - 2012 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1262 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 . .