VO(2+) doped single crystal of Ba(2)Zn(HCOO)(6)(H2O)(4) (BZFA) were investigated using electron paramagnetic resonance (EPR) technique at ambient temperature. Detailed investigation of EPR spectra indicated that the VO(2+) substitutes the Zn(2+) in the structure. The sites with different orientations were observed for VO(2+) in Ba(2)Zn(HCOO)(6)(H2O)(4).single crystal, but the only intense site among these sites was evaluated to obtain spin-Hamiltonian parameters, which are the principal axis values of the g and the hyperfine tensors. The covalent bonding parameter for VO(2+) and Fermi contact term were calculated using the spin-Hamiltonian parameters.
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http://dx.doi.org/10.1016/j.saa.2006.09.048 | DOI Listing |
Molecules
November 2024
Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102A, HR-10000 Zagreb, Croatia.
In this study, we report the syntheses, crystal structures and magnetic properties of ternary copper(II) coordination compounds with l-homoserine (l-Hhser) and 1,10-phenanthroline (phen). Six new coordination compounds were obtained: [Cu(l-hser)(HO)(phen)]SO·5HO (), [Cu(μ-l-hser)(HO)(phen)][Cu(l-hser)(HO)(phen)](SO)∙12HO (), {[Cu(μ-l-hser)(HO)(phen)][Cu(μ-l-hser)(phen)]SO·6HO} (), {[Cu(μ-l-hser)(HO)(phen)]SO·3HO} (), [Cu(l-hser)(HO)(phen)][Cu(l-hser)(CHOH)(phen)]SO·4HO () and {[Cu(l-hser)(CHOH)(phen)][Cu(μ-l-hser)(phen)]SO·5CHOH} () It was shown that slight differences in water content in the synthetic mixtures highly influence the final product, so in some cases, two or three different products were obtained. The compounds were characterized by single-crystal X-ray diffraction and ESR spectroscopy.
View Article and Find Full Text PDFChemistry
January 2025
Department of Chemistry, Indian Institute of Technology Bombay, Maharashtra, Mumbai, 400076, India.
Phys Chem Chem Phys
October 2024
Computational Inorganic Chemistry Group, Department of Chemistry, Indian Institute of Technology Hyderabad, Kandi, Sangareddy, Telangana, 502284, India.
Organometallic sandwich complexes of Dy(III) ion are ubiquitous for designing high-temperature single-ion magnets with blocking temperatures close to the liquid nitrogen boiling point. Magnetic bistability at the molecular level makes them potential candidates for nano-scale information storage materials. In the present contribution, we have thoroughly investigated the electronic structure, bonding, covalency, and magnetic anisotropy of inorganic dysprosocene complexes with a general formula of [Dy(E)] (where E = N, P, As, CH) using state-of-the-art scalar relativistic density functional theory (SR-DFT), and a multiconfigurational complete active space self-consistent field (CASSCF) method with the N-electron valence perturbation theory (NEVPT2).
View Article and Find Full Text PDFDalton Trans
August 2024
Central European Institute of Technology, Brno University of Technology, Purkyňova 123, 61200 Brno, Czech Republic.
Four novel Co(II) coordination compounds 1-4 of the general formula [Co(L)][Co(NCY)]·CHCN (where L are tridentate ligands L1 = 2,6-bis(1-hexyl-1-benzimidazol-2-yl)pyridine for 1 and 2; L2 = 2,6-bis(1-octyl-1-benzimidazol-2-yl)pyridine for 3; L3 = 2,6-bis(1-dodecyl-1-benzimidazol-2-yl)pyridine for 4, Y = O for 1, 3, and 4 and Y = S for 2; = 0 for 1 and 3, = 0.5 for 2 and = 2 for 4) were prepared and characterised. The molecular structures of all four compounds consist of the hexacoordinate complex cation [Co(L)] and tetracoordinate complex anion [Co(NCY)], with distorted octahedral and tetrahedral symmetry of coordination polyhedra, respectively.
View Article and Find Full Text PDFSci Rep
July 2024
Institute of Physics AS CR, Na Slovance 2, 18221, Prague, Czech Republic.
Crystals of YGa(BO), YAl(BO), EuGa(BO) and EuAl(BO) with copper alloy were studied by electron paramagnetic resonance and X-ray diffraction analysis. The lattice parameters and coordinates of copper-doped boron atoms were determined. The study of EPR spectra showed that copper is in the divalent state and replaces aluminum ions with C node symmetry.
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