Search results for "spin [structure function]"
showing 10 items of 1132 documents
Cavitation of electron bubbles in liquid parahydrogen
2011
Within a finite-temperature density functional approach, we have investigated the structure of electron bubbles in liquid parahydrogen below the saturated vapour pressure, determining the critical pressure at which electron bubbles explode as a function of temperature. The electron-parahydrogen interaction has been modelled by a Hartree-type local potential fitted to the experimental value of the conduction band-edge for a delocalized electron in pH(2). We have found that the pressure for bubble explosion is, in absolute value, about a factor of two smaller than that of the homogeneous cavitation pressure in the liquid. Comparison with the results obtained within the capillary model shows t…
Reversible coordination of dioxygen by tripodal tetraamine copper complexes incorporated in a porous silica framework.
2010
The present study reports the synthesis and rational design of porous structured materials by using a templating method. A tetraethoxysilylated tripodal tetraamine (TREN) was covalently incorporated in a silica framework with a double imprint: A surfactant template and a metal ion imprint. The presence of a cationic surfactant (CTAB) endowed the material with a high porosity, and the tripodal or square-pyramidal topology of the ligand was preserved thanks to the use of the silylated Cu(II) complex. After removal of the surfactant and de-metalation, the incorporated tetraamine was quantitatively complexed by CuCl(2) and the material has shown after thermal activation that a reversible bindin…
Modified electrocardiograph-triggered black-blood turbo spin-echo technique to improve T1-weighting in contrast-enhanced MRI of atherosclerotic carot…
2008
Purpose To assess the efficacy of a modified electrocardiograph (EKG)-triggered black-blood T1W (T1W) spin-echo sequence in improving contrast on post-gadolinium high-resolution carotid plaque imaging by implementing heart-rate–independent contrast preparation. Materials and Methods We used a standard EKG-triggered double inversion-recovery (DIR) turbo spin-echo (TSE) sequence modified with the addition of an extra saturation (90°) radio frequency (RF) pulse placed immediately after the DIR module, shortening the repetition time to a fixed value of 400 msec. A total of 10 patients with atherosclerotic disease were included in the study. Postinjection intraplaque contrast measurements were p…
Nucleation and cavitation in parahydrogen
2012
We have used a density functional approach to investigate thermal homogeneous nucleation and cavitation in parahydrogen. The effect of electrons as seeds of heterogeneous cavitation in liquid parahydrogen is also discussed within the capillary model. (C) 2011 Elsevier B.V. All rights reserved.
The MC3 receptor binding affinity of melanocortins correlates with the nitric oxide production inhibition in mice brain inflammation model
2006
Melanocortins possess strong anti-inflammatory effects acting in the central nervous system via inhibition of the production of nitric oxide (NO) during brain inflammation. To shed more light into the role of melanocortin (MC) receptor subtypes involved we synthesized and evaluated some novel peptides, modified in the melanocyte-stimulating hormone (MSH) core structure, natural MCs and known MC receptor selective peptides - MS05, MS06. Since the study included both selective, high affinity binders and the novel peptides, it was possible to do the correlation analysis of binding activities and the NO induction-related anti-inflammatory effect of the peptides. beta-MSH, gamma1-MSH, gamma2-MSH…
Photochemically induced dynamic nuclear polarization of heteronuclear singlet order
2021
Photochemically induced dynamic nuclear polarization (photo-CIDNP) is a method to hyperpolarize nuclear spins using light. In most cases, CIDNP experiments are performed in high magnetic fields and the sample is irradiated by light inside a nuclear magnetic resonance (NMR) spectrometer. Here we demonstrate photo-CIDNP hyperpolarization generated in the Earth's magnetic field and under zero- to ultralow-field (ZULF) conditions. Irradiating a sample containing tetraphenylporphyrin and para-benzoquinone for several seconds with light-emitting diodes produces strong hyperpolarization of 1H and 13C nuclear spins, enhancing the NMR signals more than 200 times. The hyperpolarized spin states at th…
Experimental evidence of E’_gamma centers generation from oxygen vacancies in a-SiO2
2007
Abstract We report on the thermal treatment effects in a γ-ray irradiated oxygen deficient amorphous silicon dioxide (a-SiO2) containing Al impurities. We observed that by thermal treatments the intensity of the 7.6 eV optical absorption band, associated to an oxygen deficient center, and the EPR signal amplitude of irradiation induced [AlO4]0 centers gradually decrease. During these thermal treatments, the E γ ′ centers concentration is found to increase in a correlated way to the decrease of the 7.6 eV absorption amplitude. These results are interpreted assuming an hole-transfer process from the [AlO4]0 centers to the diamagnetic oxygen vacancies, resulting in the generation of E γ ′ cent…
13C-Decoupled J-Coupling Spectroscopy Using Two-Dimensional Nuclear Magnetic Resonance at Zero-Field
2017
We present a two-dimensional method for obtaining 13C-decoupled, 1H-coupled nuclear magnetic resonance (NMR) spectra in zero magnetic field using coherent spin-decoupling. The result is a spectrum determined only by the proton–proton J-coupling network. Detection of NMR signals in zero magnetic field requires at least two different nuclear spin species, but the proton J-spectrum is independent of isotopomer, thus potentially simplifying spectra and thereby improving the analytical capabilities of zero-field NMR. The protocol does not rely on a difference in Larmor frequency between the coupled nuclei, allowing for the direct determination of J-coupling constants between chemically equivalen…
Interplay between spin crossover and proton migration along short strong hydrogen bonds
2021
The iron(ii) salt [Fe(bpp)2](isonicNO)2·HisonicNO·5H2O (1) (bpp = 2,6-bis(pyrazol-3-yl)pyridine; isonicNO = isonicotinate N-oxide anion) undergoes a partial spin crossover (SCO) with symmetry breaking at T1 = 167 K to a mixed-spin phase (50% high-spin (HS), 50% low-spin (LS)) that is metastable below T2 = 116 K. Annealing the compound at lower temperatures results in a 100% LS phase that differs from the initial HS phase in the formation of a hydrogen bond (HB) between two water molecules (O4W and O5W) of crystallisation. Neutron crystallography experiments have also evidenced a proton displacement inside a short strong hydrogen bond (SSHB) between two isonicNO anions. Both phenomena can al…
Synthesis, structure and magnetic properties of iron (II), cobalt (II) and nickel (II) complexes of 2,6-bis(pyrazol-3-yl)pyridine and paramagnetic co…
2003
Abstract Iron (II), cobalt (II) and nickel (II) complexes of 2,6-bis(pyrazol-3-yl)pyridine (bpp) with [Cr(C2O4)3]3− have been prepared. They were characterised by single-crystal X-ray diffraction, magnetic susceptibility measurements and thermal gravimetric analyses. All three compounds are isostructural and they are formed by isolated [MII(bpp)2]2+ and [Cr(C2O4)3]3− complexes and free ClO4 −. As expected, only the salt [Fe(bpp)2]2[Cr(C2O4)3]ClO4·5H2O shows a thermal spin transition with transition temperature (T1/2) around 375 K that is correlated to the loss of water molecules.