Search results for "Química Inorgánica y Nuclear"
showing 7 items of 7 documents
Counter-complementarity control of the weak exchange interaction in a bent {Ni(ii)3 complex with a μ-phenoxide-μ-carboxylate double bridge
2019
We have prepared and structurally characterized a novel {Ni3} bent complex bearing a double μ-phenoxide-μ-carboxylate bridge. Both terminal Ni(ii) sites are symmetry related, offering a simplified exchange interaction scheme. DC magnetic data is consistent with a weak antiferromagnetic interaction between the central and terminal Ni(ii) ions. As expected for a Ni(ii) system, local zero-field splitting is observed, which can be experimentally established. Broken symmetry quantum chemical calculations, as well as ab initio CASSCF-SA-SOC computations that support the magnetic experimental data, were also performed. From the analysis of other reported closely related Ni(ii) systems, a counter-c…
{CoIII2DyIII2} single molecule magnet with two resolved thermal activated magnetization relaxation pathways at zero field
2014
The new complex [CoIII2DyIII 2(OMe)2(teaH)2(Piv)6] in the {CoIII2DyIII2} family, shows two well resolved thermal activated magnetization relaxation pathways under AC experiments in zero DC field. Fitted crystal field parameters suggest that the origin of these two pathways relies on two different excited mJ sub-levels. Fil: Funes, Víctor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina …
Expanding the 2, 2’-bipyrimidine bridged 1D homonuclear coordination polymers family: [MIIbpymCl2] (M=Fe, Co) magnetic and structural characterization
2013
One pot reaction of hydrated chloride salts of Fe(II) and Co(II) with stoichiometric amounts of 2, 2’-bipyrimidine (bpym) in a methanol/ acetonitrile mixture afforded the corresponding 1D homonuclear coordination polymers, [μ-(bpym)MCl2]n. Crystal structures of both complexes are isomorphous in the highly symmetric orthorhombic space group Fddd. The 1D coordination polymers are composed of almost orthogonal alternating bipyrimidine bridges linking the {MCl2} units. The magnetic behaviour of the Fe(II)compound can be well understood as a uniform S=2 chain with antiferromagnetic exchange interaction between metal ion sites. In the case of the Co(II) ion, also an antiferromagnetic interaction …
Switching nuclearity and Co(II) content through stoichiometry adjustment: {Co(II)6Co(III)3} and {Co(II)Co4(III)} mixed valent complexes and a study o…
2015
We are reporting two new mixed valent Co(ii)/Co(iii) polynuclear complexes, {Co II 6 Co III 3 } and {Co II Co III 4 }, bearing different amount of Co(ii) ions in their cores, through the employment of the multidentate triethanolamine (teaH 3 ) ligand in different stoichiometric ratios. We present a complete picture of the magnetic behaviour of both complexes through a combined usage of the susceptibility, magnetization and X-band EPR data as well as broken-symmetry DFT calculations. Compound 1 shows an atypical spin-only behaviour, probably due to the presence of four and five coordinated Co(ii) sites as well as highly distorted six coordinated Co(ii) ions, promoting a high degree of orbita…
DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates
2009
DFT broken-symmetry calculations at the B3LYP level were carried out to evaluate the exchange coupling constants defined by the Heisenberg-Dirac-van Vleck spin Hamiltonian (HDvV), Ĥ = -2JŜaŜb, in a 1D chain of iron basic carboxylate cores [Fe3O(Piv)6(H2O)] bridged by dicyanamide, and two related trinuclear Fe3O moieties. The chain complex was modeled as two Fe3O units that preserve all features of the repetitive unit in the infinite real system. All geometries were taken from the crystallographic data previously reported. The obtained calculated values for the J constants are in good agreement with experimental results. The weak anti-ferromagnetic inter-Fe3O core interaction along the chain…
Three phenanthroline-metal complexes with topologically similar but geometrically different conformations.
2016
Two out of the three very similar complexes described present twofold symmetry but not the third one, probably by way of a strong intramolecular C—H⋯O hydrogen bond disrupting the symmetry, a fact which is analysed in detail.
A Co36Cluster Assembled from the Reaction of Cobalt Pivalate with 2,3-Dicarboxypyrazine
2009
A record Co36 cluster is prepared. This mixed-valent compound containing CoII and CoIII centers is formed in the reaction of a dinuclear cobalt pivalate species with the polydentate 2,3-dicarboxypyrazine ligand. In terms of magnetic properties it behaves as a {Co16-Co16} supramolecular dimer in which the S = A spin ground states of each monomer do not interact. Fil: Alborés, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, M…