Results 231 to 240 of about 3,070,377 (288)

Tetra-substituted BDPA radicals <i>via</i> click-chemistry and application to liquid-state DNP.

Chem Commun (Camb)
Ahmad IM, Roy P, Kuzhelev A, Sigurdsson ST.   +3 more
europepmc   +1 more source

Correction: Discriminating Hepatocellular Carcinoma in Rats Using a High-Tc SQUID Detected Nuclear Resonance Spectrometer in a Magnetic Shielding Box

PLoS ONE, 2014
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Nuclear Magnetic Shielding in F2

The Journal of Chemical Physics, 1969
The 19F chemical shift between gaseous F2 and SiF4 has been measured to be − 596.0 ± 0.2 ppm at 30°C. With a recently established absolute shielding scale for 19F this value yields an absolute shielding in F2 of − 232.6 ppm. Combination of this with the measured spin–rotation constant leads to a separate determination of experimental values for σFd and
David K. Hindermann, Lesley L. Williams
openaire   +1 more source

Parity-violating contributions to nuclear magnetic shielding

Physical Review A, 2003
A gauge-invariant formalism is developed to describe the effect of parity-violating weak-nuclear interactions on nuclear magnetic chemical shift in molecules. Such effect is computed for two molecules with ab initio techniques and it is found to be orders of magnitude smaller than experimental resolution for the molecules considered.
A. SONCINI, FAGLIONI, Francesco, LAZZERETTI, Paolo   +2 more
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Nuclear magnetic shielding in cyclopropane and cyclopropenyl cation

Journal of the American Chemical Society, 1983
The magnetic shielding tensors of the proton and carbon nuclei have been rationalized by coupled Hartree-Focktheoretical studies. Orbital contributions are systematically analyzed and electron current density maps are shown, indicatingthe typical paramagnetic axial vortex of cyclic molecules.
LAZZERETTI, Paolo, E. ROSSI, R. ZANASI
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Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model

Journal of Chemical Theory and Computation, 2022
We extend the polarizable density embedding (PDE) model to support the calculation of nuclear magnetic resonance (NMR) shielding constants using gauge-including atomic orbitals (GIAOs) within a density functional theory (DFT) framework. The PDE model divides the total system into fragments, describing some by quantum mechanics (QM) and the others ...
Frederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted   +3 more
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Nuclear magnetic shielding in boronlike ions

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2017
Abstract The relativistic treatment of the nuclear magnetic shielding effect in boronlike ions is presented. The leading-order contribution of the magnetic-dipole hyperfine interaction is calculated. Along with the standard second-order perturbation theory expression, the solutions of the Dirac equation in the presence of magnetic field are employed.
A.M. Volchkova, A.S. Varentsova, N.A. Zubova, V.A. Agababaev, D.A. Glazov, A.V. Volotka, V.M. Shabaev, G. Plunien   +7 more
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Nuclear magnetic shielding of nitrogen in ammonia

The Journal of Chemical Physics, 1991
The nitrogen shielding surface in ammonia is calculated using the localized orbital-local origin (LORG) method of Hansen and Bouman, in terms of the symmetry coordinates for the molecule. With respect to the inversion coordinate, the N shielding surface has a shape similar to the potential surface.
Cynthia J. Jameson, Angel C. de Dios, A. Keith Jameson   +2 more
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How nitrogen modifies the nuclear magnetic shielding in tetraazanaphthalenes

Physical Chemistry Chemical Physics, 2009
Although for planar conjugated hydrocarbons the out-of-plane component of proton magnetic shielding is an unquestionable quantitative aromaticity indicator, the same is not true for tetraazanaphthalenes. As in these compounds the (core + sigma)-currents associated to the nitrogen nuclei diminish the perpendicular component of shielding, abnormal values
Inmaculada, García Cuesta, José, Sánchez Marín, Alfredo M J, Sánchez de Merás   +2 more
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Anisotropic Nuclear Magnetic Shielding In C60

1991
Extrapolation from ab initio coupled Hartree-Fock calculations is used to estimate the anisotropic C-13 nuclear shielding tensor for each site in C60. The principal components of the symmetric shielding tensor are 179, 10, and -51 ppm. The derived chemical shifts have the same pattern as those deduced from solid-state NMR measurements, and their mean ...
P. W. FOWLER, P. LAZZERETTI, M. MALAGOLI, ZANASI, Riccardo   +3 more
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