Search results for "spin [structure function]"
showing 10 items of 1132 documents
Dynamics of spin state conversion processes in the solid state
1989
High spin (HS) ⇌ low spin (LS) conversions in transition metal complexes are nonradiative transitions between spin states. In this contribution, we present a study of the temperature and pressure dependence of the HS ⇌ LS intersystem crossing dynamics. For some iron(II) spin-crossover complexes, the rate constants were determined by line shape analysis of57Fe Mossbauer spectra. Their temperature dependence is described by an Arrhenius equation, their pressure dependence is interpreted within absolute rate theory. HS → LS conversion rates at low temperatures were determined from the relaxation of light-induced formation of HS states, monitored by optical spectroscopy. Deviations from a simpl…
Characterization of water mobility in dry and wetted roasted coffee using low-field proton nuclear magnetic resonance
2007
Abstract Roasted and ground coffee was studied by low-field 1 H nuclear magnetic resonance at various water contents and temperatures. The spin–spin relaxation times ( T 2 ) were measured with single pulse free induction decay (FID) and Carr–Purcell–Meiboom–Gill (CPMG) sequences. Four relaxing components were distinguished: the solid population was observed with FID sequence at T 2s ∼9 μs; the other three populations, measured with the CPMG sequence, corresponded to an apolar phase, the coffee oil, and two polar phases. The two polar populations, observed at T 2m ∼6 ms and ∼27 ms (for coffee with 50% water content at 90 °C) were attributed to water in cell wall polymers and in water filling…
Monte Carlo simulation of the response of ESR dosimeters added with gadolinium exposed to thermal, epithermal and fast neutrons
2009
Abstract Monte Carlo numerical calculations of the response of alanine and ammonium tartrate ESR (electron spin resonance) dosimeters exposed to neutron fields with different energy spectra are reported. Results have been obtained for various gadolinium concentrations inside the dosimeters. Furthermore, in order to simulate the in-phantom response we have carried out calculations by varying the depth of the dosimeter. We have found that a large enhancement is obtained for thermal neutrons, because of the very high capture cross section of gadolinium to thermal neutrons. A good enhancement was obtained for epithermal neutrons, whereas the sensitivity improvement in the case of fast neutron i…
Spin qubits with electrically gated polyoxometalate molecules
2007
Spin qubits offer one of the most promising routes to the implementation of quantum computers. Very recent results in semiconductor quantum dots show that electrically-controlled gating schemes are particularly well-suited for the realization of a universal set of quantum logical gates. Scalability to a larger number of qubits, however, remains an issue for such semiconductor quantum dots. In contrast, a chemical bottom-up approach allows one to produce identical units in which localized spins represent the qubits. Molecular magnetism has produced a wide range of systems with tailored properties, but molecules permitting electrical gating have been lacking. Here we propose to use the polyox…
The [Fe(etz)6](BF4)2 Spin-Crossover System - Part Two: Hysteresis in the LIESST Regime
1996
In the [Fe(etz)6](BF4)2 spincrossover system the iron(II) complexes occupy two nonequivalent lattice sites, sites A and B. Complexes on site A show a thermal high-spin (HS) low-spin (LS) transition at 105 K, whereas complexes on site B remain in the HS state down to 10 K. Complexes on both sites exhibit light-induced spin state conversions (LIESST) at 20 K: LS HS on site A with = 514.5 nm, and HS LS on site B with = 820 nm. The relaxation processes subsequent to the HS LS conversion on site B reveal a light-induced HSLS bistability for the complexes on site B at 70 K. The bistability as well as the absence of a thermal spin transition on site B are attributed to a thermal hysteresis for the…
Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)3]}(ClO4)2and {Zn[tren(6-Mepy)3]}(ClO4)2compounds: correlation of the …
2007
Variable-temperature X-ray crystal structure determinations (80–330 K) on compounds {Fe[tren(6-Mepy)3]}(ClO4)2(1-Fe) {tren(6-Mepy)3is tris[3-aza-4-(6-methyl-2-pyridyl)but-3-enyl]amine} and {Zn[tren(6-Mepy)3]}(ClO4)2(1-Zn) {tren(6-Mepy)3is tris[3-aza-4-(6-methyl-2-pyridyl)but-3-enyl]amine} were carried out together with a detailed analysis of the unit-cell volume and parameters in the spin transition region for (1-Fe). Both compounds crystallize in the monoclinic system and retained the space groupP21/cat all measured temperatures. The Fe and Zn atoms are surrounded by six N atoms belonging to imine groups and pyridine groups of the trifurcated ligand, adopting a pseudo-octahedral symmetry. …
The deformation tensor ∊ of the spin transition in the mixed crystal [Fe0.46Zn0.54(ptz)6](BF4)2
2004
The conversion of the spin state of complexes exhibiting thermal spin crossover from the1A1low-spin (LS) state to the5T2high-spin (HS) state is accompanied by a deformation of the lattice due to the larger bond lengths in the HS state as compared with the LS state. In a previous work [Kuszet al.(2000).J. Appl. Cryst.33, 201–205], it has been shown that the deformation of the lattice, corrected for its temperature dependence, can be described by an almost temperature-independent tensor ∊ multiplied by the fraction of molecules in the HS state, γHS. Here the dependence of ∊ in a mixed single crystal of [Fe0.46Zn0.54(ptz)6](BF4)2(ptz = propyltetrazole) with a transition temperature near 110 K …
Deformation and mixing of coexisting shapes in neutron-deficient polonium isotopes
2015
Coulomb-excitation experiments are performed with postaccelerated beams of neutron-deficient Po196,198,200,202 isotopes at the REX-ISOLDE facility. A set of matrix elements, coupling the low-lying states in these isotopes, is extracted. In the two heaviest isotopes, Po200,202, the transitional and diagonal matrix elements of the 2+1 state are determined. In Po196,198 multistep Coulomb excitation is observed, populating the 4+1,0+2, and 2+2 states. The experimental results are compared to the results from the measurement of mean-square charge radii in polonium isotopes, confirming the onset of deformation from Po196 onwards. Three model descriptions are used to compare to the data. Calculati…
Pulse EPR methods for studying chemical and biological samples containing transition metals
2006
This review discusses the application of pulse EPR to the characterization of disordered systems, with an emphasis on samples containing transition metals. Electron nuclear double-resonance (ENDOR), electron-spin-echo envelope-modulation (ESEEM), and double electron-electron resonance (DEER) methodologies are outlined. The theory of field modulation is outlined, and its application is illustrated with DEER experiments. The simulation of powder spectra in EPR is discussed, and strategies for optimization are given. The implementation of this armory of techniques is demonstrated on a rich variety of chemical systems: several porphyrin derivatives that are found in proteins and used as model s…
X-Ray Diffraction and Multifrequency EPR Study of Radiation-Induced Room Temperature Stable Radicals in Octacalcium Phosphate.
2020
Octacalcium phosphate (OCP) {Ca8H2(PO4)6×5H2O] has attracted increasing attention over the last decade as a transient intermediate to the biogenic apatite for bone engineering and in studies involving the processes of pathological calcification. In this work, OCP powders obtained by hydrolysis of dicalcium phosphate dehydrate were subjected to X- and γ-ray irradiation and studied by means of stationary and pulsed electron paramagnetic resonance at 9, 36 and 94 GHz microwave frequencies. Several types of paramagnetic centers were observed in the investigated samples. Their spectroscopic parameters (components of the g and hyperfine tensors) were determined. Based on the extracted parameters,…