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.
Keywords:
DFT / Binuclear complexes / Magnetic couplings / Broken symmetry
TY - 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 - Pergamon-Elsevier Science Ltd, Oxford
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
UR - Conv_2831
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 = "Pergamon-Elsevier Science Ltd, Oxford",
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",
url = "Conv_2831"
}
Perić, M., Zlatar, M., Grubišić, S.,& Gruden-Pavlović, M.. (2012). Magnetic couplings mediated through the non-covalent interactions. in Polyhedron
Pergamon-Elsevier Science Ltd, Oxford., 42(1), 89-94.
https://doi.org/10.1016/j.poly.2012.04.040
Conv_2831
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
Conv_2831 .
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 .,
Conv_2831 .
