Paramagnetic, or open-shell, systems are often encountered in the context of metalloproteins, and they are also an essential part of molecular magnets. Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for chemical structure elucidation, but for paramagnetic molecules it is substantially more complicated than in the diamagnetic case. Before the present work, the theory of NMR of ...

There are several facets to our interest in temperature, solvent, and isotope effects on NMR chemical shifts. Excepting molecular beam studies, the application of NMR to the elucidation of molecular structure and mechanisms of molecular reactions nearly always involves observations of molecules in some environment. Before NMR can be used to obtain structural and mechanistic information unambigu...

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...

We present ProCS15: a program that computes the isotropic chemical shielding values of backbone and Cβ atoms given a protein structure in less than a second. ProCS15 is based on around 2.35 million OPBE/6-31G(d,p)//PM6 calculations on tripeptides and small structural models of hydrogen-bonding. The ProCS15-predicted chemical shielding values are compared to experimentally measured chemical shif...

A counterintuitive gauge-dependence of NMR shieldings for rare-gas dimers is presented and analyzed. It is shown that common belief about the existence of a natural gauge-origin for spherical atoms with respect to NMR shielding calculations is wrong.

Significant advances in NMR detection of insensitive, low-frequency spin-l/2 and quadrupolar nuclei have caused rapid progress in the application of transition metal NMR spectroscopy to organometallic chemistry. As a result, the structural dependence of metal NMR parameters, i.e. chemical shifts, heteronuclear and homonuclear spin coupling and relaxation times, has become a topical field of res...

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...

adsorption of co2 on the surface of single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (swcnts) were studied through using density functional theory (dft) calculations. optimizations of geometric were performed at the b3pw91 level of 6-311++g** method standard basis set using gaussian 03 package of program [1]. structural models were optimized and adsorption energies, band gap, charge...

The present work introduces a new three-dimensional nuclear magnetic resonance ~3D NMR! experiment for the analysis of half-integer quadrupolar nuclei in solids. The method is based on the multi-rank expansion of the high-field NMR Hamiltonian governing the central transition of these spins in terms of irreducible spherical tensor elements. This approach leads to a temporal spin evolution given...