Search results for "Susceptibility"
showing 10 items of 912 documents
Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. III. Thieno-thiophene isomers
2005
Near Hartree–Fock values of the magnetic susceptibility and nuclear magnetic shielding of bis-heteropentalenes consisting of two thiophene units ([2,3-b], [3,2-b], [3,4-b], and [3,4-c] isomers) have been estimated via computational schemes relying on continuous transformation of the origin of the current density within the coupled Hartree–Fock approximation and extended gaugeless Gaussian basis sets. The results are compared with those obtained via London gauge-including orbitals. Maps of streamlines and the modulus of the ring current density induced by a magnetic field normal to the molecular plane are reported for the three isomers of higher symmetry, showing that the intense diamagnetic…
Rational design of a new class of heterobimetallic molecule-based magnets: Synthesis, crystal structures, and magnetic properties of oxamato-bridged …
2008
Abstract Two new series of oxamato-bridged heterobimetallic coordination networks of general formula Li5[Li3M2(mpba)3(H2O)6] · 31H2O [M = NiII (1a) and CoII (1b)] and Li2[Mn3M2(mpba)3(H2O)6] · 22H2O [M = NiII (2a) and CoII (2b)] have been prepared from the metal-mediated self-assembly of the hexakis(bidentate), triple-stranded dinickel(II) and dicobalt(II) complexes [M2(mpba)3]8− [mpba = meta-phenylenebis(oxamato)] with either monovalent lithium(I) or divalent manganese(II) ions respectively, in water. X-ray structural analyses of 1a and 1b show an anionic three-dimensional network formed by an infinite parallel array of oxamato-bridged Li 3 I M 2 II (M = Ni and Co) hexagonal layers, which …
A stable oxoverdazyl free radical: Structural and magnetic characterization
2006
Abstract The structure and magnetic properties (susceptibility and ESR) of the stable oxoverdazyl free radical 6-(4-acetamidophenyl)-1,4,5,6-tetrahydro-2,4-dimethyl-1,2,4,5-tetrazin-3(2H)-one are presented. The crystal structure consists of chains of parallel planar molecules running along the b-axis. These chains are formed by dimers with a ring-over-bond overlap and a significant offset between dimers, although with similar inter- and intradimer distances. The susceptibility measurements show that this compound is an S = 1/2 paramagnet with weak antiferromagnetic interactions. The magnetic susceptibility can be very well reproduced with an antiferromagnetic regular chain model with g = 2.…
Spin crossover in a tetranuclear Cr(III)-Fe(III)3 complex
2004
A novel heteronuclear exchange-coupled complex [Cr I I I {(CN)Fe I I I -( 5 L)} 3 (CN) 3 ] containing a pentadentate blocking ligand 5 L was synthesized. The X-ray structure shows that a meridional isomer applies with inequivalent Fe I I I centers. The complex exhibits a thermally induced spin crossover along with the exchange coupling. Mossbauer spectra indicate a spin transition between S = ½ and S = 5/2 states although a considerable amount of Fe I I I centers stays high-spin at T = 6 K. The magnetization, the magnetic susceptibility, and the Mossbauer data were fitted in one run with a spin crossover model taking into account exchange interactions among all metal centers.
Magnetic properties of six-coordinated high-spin cobalt(II) complexes: Theoretical background and its application
2008
Abstract In this contribution we study and analyse the influence of the different parameters involved in the magnetic susceptibility of six-coordinated high-spin Co(II) complexes. We propose an empirical expression to fit the magnetic susceptibility of polycrystalline samples of mononuclear Co(II) complexes with an axial distortion, the variable parameters being Δ (axial distortion), α (orbital reduction factor) and λ (spin–orbit coupling). This expression avoids solving the 12 × 12 matrix associated to the distortion of the 4 T 1g term. In order to take into account the magnetic coupling ( J ) in the polynuclear Co(II) complexes, a perturbational approach is proposed to describe their magn…
Crystal field effects and magnetic properties of Dy2Te3
1995
Abstract Magnetic susceptibility and magnetization measurements are presented for Dy 2 Te 3 . By means of crystal field calculations the energy levels of ground state and crystal field potentials for Dy 3+ ions have been evaluated taking the exchange interactions into account.
Neutron diffraction studies of the molecular compound [Co 2(bta)]n (H4bta =1,2,4,5-benzenetetracarboxylic acid): In the quest of canted ferromagnetism
2013
The exchange mechanism and magnetic structure of the organic-inorganic layered molecule-based magnet [Co2(bta)]n (1) (H 4bta =1,2,4,5-benzenetetracarboxylic acid) have been investigated through variable-temperature magnetic susceptibility measurements and supported with a series of neutron diffraction experiments. Cryomagnetic studies have shown an antiferromagnetic ordering at a transition temperature of 16 K that is followed by the appearance of a weak ferromagnetism below 11 K. The weak antiferromagnetic interlayer interaction plays an important role in this system in spite of the long interlayer separation. A ferromagnetic ordering is induced by applied magnetic fields greater than 1800…
Structure and Properties of GdAuSn and the GdAuSn/MnAuSn System
2006
The crystal structure of GdAuSn was refined by means of single crystal X-ray diffraction. Band structure calculations based on the structural data confirmed the antiferromagnetic ground state and the metallic behaviour of GdAuSn. 119mSn, 155Gd and 197Au Mossbauer spectroscopic studies were used to verify the values of the hyperfine parameters that were given by the band structure calculations. Band structure calculations of MnAuSn confirmed that this half-Heusler compound belongs to the family of half-metallic ferromagnets. Magnetic susceptibility, conductivity and Mossbauer studies were used to characterize granular material based on the half-Heusler ferromagnet MnAuSn in the antiferromagn…
Debye-Waller factor in the spin crossover complex Fe(ppi)2(NCS)2
1997
Abstract Mossbauer spectroscopy and magnetic susceptibility measurements for the complex Fe(ppi) 2 (NCS) 2 in the temperature range 11–300 K indicate that the spin transition of this compound is incomplete until 11 K. The similar Debye-Waller factors in high spin (HS) and low spin (LS) states is shown by the comparison of the HS fractions from the two different methods. The Debye temperature of the compound was calculated from the defined Debye-Waller factors obtained from Mossbauer measurement at each experimental temperature and was found to depend on the temperature as well as on the HS fraction. The modification of the Debye-Waller factors in the HS and LS states for the HS fraction fro…
Temperature and pressure effects on the spin state of ferric ions in the [Fe(sal2-trien)][Ni(dmit)2] spin crossover complex
2008
Abstract Thermal and pressure effects have been investigated on the [Fe(sal 2 -trien)][Ni(dmit) 2 ] spin crossover complex by means of Mossbauer spectroscopic, calorimetric, X-ray diffraction and magnetic susceptibility measurements. The complex displays a complete thermal spin transition between the S = 5 2 and S = 1 2 spin states of Fe III near 245 K with a hysteresis loop of ca. 30 K. This transition is characterised by a change of the enthalpy, Δ H HL =7 kJ/mol, entropy, Δ S HL =29 J/Kmol, and the unit cell volume, Δ V HL =15.4 A 3 . Under hydrostatic pressures up to 5.7 kbar the thermal transition shifts to higher temperatures by ca. 16 K/kbar. Interestingly, at a low applied pressure …