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 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...

This review represents a compendium of computational studies relativistic effects on the NMR chemical shifts light nuclei caused by presence heavy main group p-block elements in molecules. The narration starts from brief discussion theories and quantum methods for calculation at level electronic theory. part contains survey calculations shielding constants most popular NMR-active such as 1H, 13...

Precise theoretical predictions of NMR parameters are helpful for the spectroscopic identification of complicated biological molecules, especially for the carbon shielding tensors in amino acids. The (13)C shielding tensors of various crystalline amino acids and peptides have been calculated using the gauge-including projector augmented wave (GIPAW) method based on two different periodic struct...

A wide range of novel supramolecular (three-dimensional) heterometallic compounds, synthesized at the University of Hamburg, have been studied by magic-angle spinning NMR using 1 C, N, Sn and 2 0 7 Pb nuclei. Typical examples are [(Me3Sn)3Co(CN)<5]oo and [(Me3Sn)4Fe(CN)6Joo. The systems are insoluble and often not in forms suitable for single-crystal Xray work. The NMR results are therefore vit...

The development of UV-shielding materials has attracted considerable attention in the field of coatings and sunscreen. This paper reports the UV-shielding mechanism of layered double hydroxide (LDH) materials in terms of chemical composition, structure and morphology, by using (LDH/PAA)n films (n stands for bilayer number) through alternate LBL assembly of LDH nanoparticles and poly(acrylic aci...

We present nuclear spin-rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br, (127)I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and no...

51V NMR Spectra, Oxovanadium, Nitrosylvanadium, Hydroxylamidovanadium The 51V NMR spectra are recorded for 3 dinuclear complexes {VO (ONR2 )2 O and 13 mononuclear vanadium (-f V) and (+III) chelate complexes of the general formula [VXYZ]Q, where X = 02-, NO"; Y = 02~, 022" , R2NO~; and Z = picolinate-(pic), dipicolinate2(dipic), nitrilo-tri(2-propanolate)3_, and o-phenanthroline (phen). Shieldi...

In this work, we analyze in detail the relation between electronic structure and fluorine nuclear magnetic resonance (NMR) shielding in a series of solid state alkali fluorides (LiF, NaF, KF, RbF, and CsF). For that purpose, we use solid-state NMR calculations implemented in the density functional theory full potential WIEN2K code (APW+ lo). Both measurements and calculations show that the NMR ...