Search results for "Ground State"
showing 10 items of 928 documents
Structural characterization and magnetic property studies of a mixed-valence {CoIIICoII4} complex with a μ4-oxo tetrahedral {CoII4} motif
2020
We have synthesized and structurally characterized a new mixed valence pentanuclear Co complex, bearing a rare μ4-O-tetrahedral CoII4 unit, by employing a pyridine-like Schiff base ligand. We have performed DC magnetic susceptibility and magnetization measurements over polycrystalline samples and chemical quantum computations in order to understand the exchange interaction pattern within Co(II) sites and ground state magnetic anisotropy. This new complex shows an overall antiferromagnetic exchange interaction whose strength strongly depends on the local symmetry of Co(II) sites. Also, local ion magnetic anisotropy reveals a strongly axial behaviour with the lowest Kramers doublet (KD) at ea…
A Family of Dinuclear Iron(II) SCO Compounds Based on a 1,3,4‐Thiadiazole Bridging Ligand
2015
A new family of dinuclear iron(II) spin-crossover (SCO) compounds with the formula [Fe2(μ-L)2]X4, with three different counteranions [X = BF4– (1), ClO4– (2) and F3CSO3– (3)], was prepared and characterized by single-crystal X-ray diffraction, variable-temperature magnetic susceptibility and Mossbauer measurements. These are the first dinuclear iron(II) SCO complexes with a 1,3,4-thiadiazole bridging ligand L {with L = 2,5-bis[(2-pyridylmethyl)amino]methyl-1,3,4-thiadiazole}. The magnetic measurements reveal a gradual and incomplete SCO of the three compounds around room temperature, starting from a diamagnetic [LS–LS] state. The diamagnetic ground state is in agreement with the single-crys…
Variation of the ground spin state in homo- and hetero-octanuclear copper(II) and nickel(II) double-star complexes with a meso-helicate-type metallac…
2011
Homo- and heterometallic octanuclear complexes of formula Na₂{[Cu₂(mpba)₃][Cu(Me₅dien)]₆}-(ClO₄)₆·12H₂O (1), Na₂{[Cu₂(Mempba)₃][Cu(Me₅dien)]₆}(ClO₄)₆·12H₂O (2), Na₂{[Ni₂(mpba)₃]-[Cu(Me₅dien)]₆}(ClO₄)₆·12H₂O (3), Na₂{[Ni₂(Mempba)₃][Cu(Me₅dien)]₆}(ClO₄)₆·9H₂O (4), {[Ni₂(mpba)₃][Ni(dipn)(H₂O)]₆}(ClO₄)₄·12.5H₂O (5), and {[Ni₂(Mempba)₃][Ni(dipn)-(H₂O)]₆}(ClO₄)₄·12H₂O (6) [mpba = 1,3-phenylenebis(oxamate), Mempba = 4-methyl-1,3-phenylenebis(oxamate), Me₅dien = N,N,N',N'',N''-pentamethyldiethylenetriamine, and dipn = dipropylenetriamine] have been synthesized through the "complex-as-ligand/complex-as-metal" strategy. Single-crystal X-ray diffraction analyses of 1, 3, and 5 show cationic M(II)₂M'(I…
Tuning the Spin Ground State in Heterononanuclear Nickel(II)−Copper(II) Cylinders with a Triangular Metallacyclophane Core
2010
3 páginas, 2 figuras, 1 gráfico.-- et al.
The first example of a hetero-tetranuclear [(VO)Gd](2) complex: synthesis, crystal structure and magnetic properties of [VOLGd(hfa)(2)CH(3)OH](2).2CH…
2005
A cyclic tetranuclear [VIVO–GdIII]2 complex with VO and Gd ions alternately arrayed, behaves, from the magnetic point of view, as two independent dinuclear entities each having a S = 4 ground state, as a consequence of an active and ferromagnetic VO–Gd interaction through the double phenoxo bridge and a magnetically inactive VO–Gd interaction through the amide bridge.
A unique single carboxylate-bridged spin-frustrated chiral Mn(II) metallatriangle.
2010
The reaction between Hmbpymca ligand (prepared in situ from the hydrolysis of 5-methyl-4-cyano-bispyrimidine with NaOH and further neutralization with 2 M HCl) and Mn(ClO(4))(2)·4H(2)O in 1:1 molar ratio afforded the triangulo-trimanganese(II) complex [Mn(3)(bpymca)(3)(H(2)O)(6)]Cl(3)·6H(2)O 1. The chloride anions in this complex come from the HCl used in the neutralization process. The molecular structure of 1 consists of cationic molecular triangles [Mn(3)(μ-mbpymca)(3)(H(2)O)(6)](3+) with C(3) symmetry, chloride anions and crystallization water molecules, all of them involved in an extensive network of hydrogen bonds, leading to a chiral network. Within the [Mn(3)(μ-mbpymca)(3)(H(2)O)(6)…
A New Co-Ni-Heterometallic Butterfly Complex Obtained via a Novel Synthesis Approach
2011
Abstract. The heterometallic complex [Co2Ni2(OH)2(O2CtBu)6(HOEt)6]·2EtOH (1) with a so called butterfly structural motif was prepared by reaction of the homometallic precursor complexes [Co2(H2O)(O2CtBu)4(HO2CtBu)4] and [Ni2(H2O)(O2CtBu)4(HO2CtBu)4] in an one to one ratio under elevate temperature. Complex 1 was characterized by single-crystal X-ray diffraction, atomic absorption spectroscopy, elemental analyses, IR spectroscopy, and mass spectrometry. The magnetic data show an overall antiferromagnetic behavior, which can be explained with three different coupling constants, resulting in a paramagnetic ground state.
A theoretical study on the thermal ring opening rearrangement of 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one: a case of two state reactivity
2009
The molecular mechanism of the thermal rearrangement of singlet 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one to give triplet 4-oxocyclohexa-2,5-dienylidene has been investigated using density functional theory (B3LYP and M05-2X functionals) as well as ab initio CASSCF and CASPT2 multiconfigurational methods. The reactant has a singlet ground state while the product can be found in three low lying electronic states P((3)B(1)), P((1)B(1)), and P((1)A'). Therefore, the molecular mechanism of this ring opening rearrangement may involve up to three different potential energy surfaces of two spin multiplicities: two singlet (closed shell, CS, and open shell, OS) and one triplet. The stationary points on …
Radium ionization scheme development: The first observed autoionizing states and optical pumping effects in the hot cavity environment
2018
© 2018 The Authors This paper reports on resonance ionization scheme development for the production of exotic radium ion beams with the Resonance Ionization Laser Ion Source (RILIS) of the CERN-ISOLDE radioactive ion beam facility. During the study, autoionizing states of atomic radium were observed for the first time. Three ionization schemes were identified, originating from the 7s2 1S0 atomic ground state. The optimal of the identified ionization schemes involves five atomic transitions, four of which are induced by three resonantly tuned lasers. This is the first hot cavity RILIS ionization scheme to employ optical pumping effects. The details of the spectroscopic studies are described …
Mössbauer effect study of the electronic ground state of iron(II) in [57FexM1−x(bipy)3](ClO4)2 (M = Mn, Ni, Zn) and [57FexM1−x(phen)3](ClO4)2 (M = Ni…
1980
Earlier work in our laboratory on the effect of metal dilution on the 5T2(Oh ⇌ 1A1(Oh) equilibrium in polycrystalline spin crossover systems of iron(II) has shown that the relative stability of the high spin state, 5T2(Oh), at a given temperature, increases markedly with decreasing iron concentration. These results have initiated the present work. Using 57Fe Mossbauer spectroscopy, we have investigated the electronic ground state of iron(II) in the highly diluted solid solutions [FexM1−xL3] with L = bipy, M = Mn, Ni, Zn, x ≲ 0.005 and L = phen, M = Ni, Zn, x ≲ 0.005. Although the critical field potential (Vc) of the pure iron complexes, which are known to be low spin, is reported to be not …