Magnetic couplings mediated through the non-covalent interactions
Само за регистроване кориснике
2012
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Density functional theory (DFT), broken symmetry (BS) approach, was applied in order to determine the mechanism of couplings through the non-covalent interactions for the series of coordination compounds bridged by strong hydrogen bonds, namely [Mn(F)(4)HF2](2-), [Ni(HF2)(pyz)(2)](-), [Cu(HF2)(pyz)(2)](-), [Cu2F(HF)(HF2)(pyz)(4)](2-), [CuF2(H2O)(2)(pyz)] (where pyz = pyrazine), [Cu-2(php)(2)(H2O)(2)](2+) (php = 6-(pyridine-2-ylhydrazonomethyl)phenol), [Cu(L-1)(H2O)](+) (HL1 = 1-(2-hydroxyethylaminomethyl)-3-hydroxyethyl-1,3-diazacyclohexane), multi copper active centers from Escherichia coli multi-copper oxidase and peptidylglycine alpha-hydroxylating monooxygenase, and [CuBr4](2-). In most investigated structures, main function of hydrogen bonds is to achieve reasonable distances between the interacting units, which are necessary for the favorable superexchange interactions. Antiferromagnetic couplings in Cu(II) complexes decrease with increasing distance between two monomer units. Th...is work can help in rational design of new materials with this kind of bridging ligands.
Кључне речи:
DFT / Binuclear complexes / Magnetic couplings / Broken symmetryИзвор:
Polyhedron, 2012, 42, 1, 89-94Издавач:
- Oxford : Pergamon-Elsevier Science Ltd
Финансирање / пројекти:
DOI: 10.1016/j.poly.2012.04.040
ISSN: 0277-5387
WoS: 000307152900013
Scopus: 2-s2.0-84863783763
Институција/група
IHTMTY - JOUR AU - Perić, Marko AU - Zlatar, Matija AU - Grubišić, Sonja AU - Gruden-Pavlović, Maja PY - 2012 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1040 AB - Density functional theory (DFT), broken symmetry (BS) approach, was applied in order to determine the mechanism of couplings through the non-covalent interactions for the series of coordination compounds bridged by strong hydrogen bonds, namely [Mn(F)(4)HF2](2-), [Ni(HF2)(pyz)(2)](-), [Cu(HF2)(pyz)(2)](-), [Cu2F(HF)(HF2)(pyz)(4)](2-), [CuF2(H2O)(2)(pyz)] (where pyz = pyrazine), [Cu-2(php)(2)(H2O)(2)](2+) (php = 6-(pyridine-2-ylhydrazonomethyl)phenol), [Cu(L-1)(H2O)](+) (HL1 = 1-(2-hydroxyethylaminomethyl)-3-hydroxyethyl-1,3-diazacyclohexane), multi copper active centers from Escherichia coli multi-copper oxidase and peptidylglycine alpha-hydroxylating monooxygenase, and [CuBr4](2-). In most investigated structures, main function of hydrogen bonds is to achieve reasonable distances between the interacting units, which are necessary for the favorable superexchange interactions. Antiferromagnetic couplings in Cu(II) complexes decrease with increasing distance between two monomer units. This work can help in rational design of new materials with this kind of bridging ligands. PB - Oxford : Pergamon-Elsevier Science Ltd T2 - Polyhedron T1 - Magnetic couplings mediated through the non-covalent interactions VL - 42 IS - 1 SP - 89 EP - 94 DO - 10.1016/j.poly.2012.04.040 ER -
@article{ author = "Perić, Marko and Zlatar, Matija and Grubišić, Sonja and Gruden-Pavlović, Maja", year = "2012", abstract = "Density functional theory (DFT), broken symmetry (BS) approach, was applied in order to determine the mechanism of couplings through the non-covalent interactions for the series of coordination compounds bridged by strong hydrogen bonds, namely [Mn(F)(4)HF2](2-), [Ni(HF2)(pyz)(2)](-), [Cu(HF2)(pyz)(2)](-), [Cu2F(HF)(HF2)(pyz)(4)](2-), [CuF2(H2O)(2)(pyz)] (where pyz = pyrazine), [Cu-2(php)(2)(H2O)(2)](2+) (php = 6-(pyridine-2-ylhydrazonomethyl)phenol), [Cu(L-1)(H2O)](+) (HL1 = 1-(2-hydroxyethylaminomethyl)-3-hydroxyethyl-1,3-diazacyclohexane), multi copper active centers from Escherichia coli multi-copper oxidase and peptidylglycine alpha-hydroxylating monooxygenase, and [CuBr4](2-). In most investigated structures, main function of hydrogen bonds is to achieve reasonable distances between the interacting units, which are necessary for the favorable superexchange interactions. Antiferromagnetic couplings in Cu(II) complexes decrease with increasing distance between two monomer units. This work can help in rational design of new materials with this kind of bridging ligands.", publisher = "Oxford : Pergamon-Elsevier Science Ltd", journal = "Polyhedron", title = "Magnetic couplings mediated through the non-covalent interactions", volume = "42", number = "1", pages = "89-94", doi = "10.1016/j.poly.2012.04.040" }
Perić, M., Zlatar, M., Grubišić, S.,& Gruden-Pavlović, M.. (2012). Magnetic couplings mediated through the non-covalent interactions. in Polyhedron Oxford : Pergamon-Elsevier Science Ltd., 42(1), 89-94. https://doi.org/10.1016/j.poly.2012.04.040
Perić M, Zlatar M, Grubišić S, Gruden-Pavlović M. Magnetic couplings mediated through the non-covalent interactions. in Polyhedron. 2012;42(1):89-94. doi:10.1016/j.poly.2012.04.040 .
Perić, Marko, Zlatar, Matija, Grubišić, Sonja, Gruden-Pavlović, Maja, "Magnetic couplings mediated through the non-covalent interactions" in Polyhedron, 42, no. 1 (2012):89-94, https://doi.org/10.1016/j.poly.2012.04.040 . .