10,160 research outputs found
First principles theory of the EPR g-tensor in solids: defects in quartz
A theory for the reliable prediction of the EPR g-tensor for paramagnetic
defects in solids is presented. It is based on density functional theory and on
the gauge including projector augmented wave (GIPAW) approach to the
calculation of all-electron magnetic response. The method is validated by
comparison with existing quantum chemical and experimental data for a selection
of diatomic radicals. We thenperform the first prediction of EPR -tensors in the solid state and find the results to be in excellent agreement
with experiment for the and substitutional P defect centers in quartz.Comment: 5 pages, 4 table
Probing Columnar Discotic Liquid Crystals by EPR Spectroscopy with a Rigid-Core Nitroxide Spin Probe
Discotics studied by EPR: The application of EPR spectroscopy to columnar discotic liquid crystals using a novel rigid-core nitroxide spin probe (see picture) is possible. EPR spectra measured at different temperatures across three phases of hexakis(n-hexyloxy)triphenylene show a strong sensitivity to the phase composition, molecular rotational dynamics, and columnar order
Frustration driven structural distortion in VOMoO4
Nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR),
magnetization measurements and electronic structure calculations in VOMoO4 are
presented. It is found that VOMoO4 is a frustrated two-dimensional
antiferromagnet on a square lattice with competing exchange interactions along
the side J1 and the diagonal J2 of the square. From magnetization measurements
J1+J2 is estimated around 155 K, in satisfactory agreement with the values
derived from electronic structure calculations. Around 100 K a structural
distortion, possibly driven by the frustration, is evidenced. This distortion
induces significant modifications in the NMR and EPR spectra which can be
accounted for by valence fluctuations. The analysis of the spectra suggests
that the size of the domains where the lattice is distorted progressively grows
as the temperature approaches the transition to the magnetic ground state at
Tc=42 K
A standard format and a graphical user interface for spin system specification
We introduce a simple and general XML format for spin system description that
is the result of extensive consultations within Magnetic Resonance community
and unifies under one roof all major existing spin interaction specification
conventions. The format is human-readable, easy to edit and easy to parse using
standard XML libraries. We also describe a graphical user interface that was
designed to facilitate construction and visualization of complicated spin
systems. The interface is capable of generating input files for several popular
spin dynamics simulation packages.Comment: Submitted for publicatio
All-optical hyperpolarization of electron and nuclear spins in diamond
Low thermal polarization of nuclear spins is a primary sensitivity limitation
for nuclear magnetic resonance. Here we demonstrate optically pumped
(microwave-free) nuclear spin polarization of and
in -doped diamond.
polarization enhancements up to above thermal equilibrium are observed
in the paramagnetic system . Nuclear spin polarization is
shown to diffuse to bulk with NMR enhancements of at
room temperature and at , enabling a route to
microwave-free high-sensitivity NMR study of biological samples in ambient
conditions.Comment: 5 pages, 5 figure
Photochemistry of Furyl- and Thienyldiazomethanes: Spectroscopic Characterization of Triplet 3-Thienylcarbene
Photolysis (λ \u3e 543 nm) of 3-thienyldiazomethane (1), matrix isolated in Ar or N2 at 10 K, yields triplet 3-thienylcarbene (13) and α-thial-methylenecyclopropene (9). Carbene 13 was characterized by IR, UV/vis, and EPR spectroscopy. The conformational isomers of 3-thienylcarbene (s-E and s-Z) exhibit an unusually large difference in zero-field splitting parameters in the triplet EPR spectrum (|D/hc| = 0.508 cm–1, |E/hc| = 0.0554 cm–1; |D/hc| = 0.579 cm–1, |E/hc| = 0.0315 cm–1). Natural Bond Orbital (NBO) calculations reveal substantially differing spin densities in the 3-thienyl ring at the positions adjacent to the carbene center, which is one factor contributing to the large difference in D values. NBO calculations also reveal a stabilizing interaction between the sp orbital of the carbene carbon in the s-Z rotamer of 13 and the antibonding σ orbital between sulfur and the neighboring carbon—an interaction that is not observed in the s-E rotamer of 13. In contrast to the EPR spectra, the electronic absorption spectra of the rotamers of triplet 3-thienylcarbene (13) are indistinguishable under our experimental conditions. The carbene exhibits a weak electronic absorption in the visible spectrum (λmax = 467 nm) that is characteristic of triplet arylcarbenes. Although studies of 2-thienyldiazomethane (2), 3-furyldiazomethane (3), or 2-furyldiazomethane (4) provided further insight into the photochemical interconversions among C5H4S or C5H4O isomers, these studies did not lead to the spectroscopic detection of the corresponding triplet carbenes (2-thienylcarbene (11), 3-furylcarbene (23), or 2-furylcarbene (22), respectively)
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