The local response to an external magnetic field normal to the molecular plane of naphthalene and anthracene was investigated via current density and magnetic shielding density maps. The Biot-Savart law shows that the deshielding caused by pi-ring currents in naphthalene is stronger for alpha- than for beta-protons due to geometrical factors. The shielding tensor of the carbon nuclei in both mo...

From the high-resolution L9F NMR spectrum of single crystal S}W-C6C13F3 its chemical shift shielding tensor is determined. The most shielded direction lies perpendicular to the molecular plane and the least shielded one in the molecular plane perpendicular to the C-F bond. The most (CT33) and least (an) shielded components change significantly in going from 5vw-C6H3F3 and JJW-C6C13F3 to C6F6 wh...

The NMR signals of 113Cd have been observed in powder samples of the cadmium halides CdF,, CdCl2, CdBr2 '4H20, Cdl 2 , of the cadmium chalcogenides CdO, CdS, CdSe, CdTe and of CdC03 . For m C d in CdCl2 , CdBr2-4H20, CdS and in CdSe anisotropics of the nuclear magnetic shielding have been detected. The shielding tensor in these powders is axially symmetric. For the other specimens no anisotropi...

The ligand-field density functional theory (LFDFT) approach is employed for calculations of the Co nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (kkk, kkd, kdd, and ddd) of tris(1,2ethanediamine) cobalt(III) complex ion, [Co(en)3] . The obtained values split into two groups according to the point group of the diastereoisomers. The influence of the individual rin...

Incomplete motional averaging of chemical shift anisotropy upon weak alignment of nucleic acids and proteins in a magnetic field results in small changes in chemical shift. Knowledge of nucleus-specific chemical shift (CS) tensor magnitudes and orientations is necessary to take full advantage of these measurements in biomolecular structure determination. We report the determination by liquid cr...

the interaction of dppa which is an important component in cellular membrane with molecules of water asmedia, cause some changes in geometry of dppa .in this study we focused our attention on comparing thismolecule with related hydrated complexes employing different basis sets at hartree-fock levels of theory. thetheoretical nmr shielding tensor of some imported atoms were also reported.

According to the ring current model quoted in textbooks of nuclear magnetic resonance spectroscopy, the downfield chemical shifts of hydrogen nuclei in aromatic molecules is due to intense delocalized currents induced in the p-electron cloud by a magnetic field at right angles to the molecular plane. By using the Biot-Savart law, it was found that the delocalized ring currents deshield the out-...

The interaction of DPPA which is an important component in cellular membrane with molecules of water asmedia, cause some changes in geometry of DPPA .In this study we focused our attention on comparing thismolecule with related hydrated complexes employing different basis sets at hartree-fock levels of theory. Thetheoretical NMR shielding tensor of some imported atoms were also reported.

Computational chemistry is an important tool for signal assignment of 27Al nuclear magnetic resonance spectra in order to elucidate the species of aluminum(III) in aqueous solutions. The accuracy of the popular theoretical models for computing the 27Al chemical shifts was evaluated by comparing the calculated and experimental chemical shifts in more than one hundred aluminum(III) complexes. In ...

The olefinic carbon chemical shift tensors of trans-stilbene-R,â-C2 (1) and (trans-stilbene-R,â-C2)[bis(triphenylphosphine)]platinum(0) (2) have been characterized by solid-state 13C NMR spectroscopy. Analyses of the 13C NMR spectra obtained for stationary powder samples of 1 and 2 at 4.7 and 9.4 T yield the principal components of the carbon chemical shift tensors. The presence of a homonuclea...