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...

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...

An integrated computational method which couples classical molecular dynamics simulations with density functional theory calculations is used to simulate the solid-state NMR spectra of amorphous CaSiO(3). Two CaSiO(3) glass models are obtained by shell-model molecular dynamics simulations, successively relaxed at the GGA-PBE level of theory. The calculation of the NMR parameters (chemical shiel...

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...

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 ...

The model of Mason, Polnaszek, and Freed for ESR-slow-tumbling spectra is extended to the case of NMR line shapes for arbitrary tilt of the internal axis of relatively rapid rotation with respect to the principal axes of the chemical shielding tensor for a decoupled I = 1 / 2 nucleus. The theory is applied to an analysis of 31P NMR spectra from partially hydrated dipalmitoylphosphatidylcholine ...

Aiming at the identification of an efficient computational protocol for the accurate NMR assessment of organosilanes in low-polarity organic solvents, (29)Si NMR chemical shifts of a selected set of such species relevant in organic synthesis have been calculated relative to tetramethylsilane (TMS, 1) using selected density functional and perturbation theory methods. Satisfactory results are obt...

(61)Ni chemical shifts of Ni(all-trans-cdt)L (cdt = cyclododecatriene, L = none, CO, PMe(3)), Ni(CO)(4), Ni(C(2)H(4))(2)(PMe(3)), Ni(cod)(2) (cod = cyclooctadiene) and Ni(PX(3))(4) (X = Me, F, Cl) are computed at the GIAO (gauge-including atomic orbitals), BPW91, B3LYP and BHandHLYP levels, using BP86-optimised geometries and an indirect referencing scheme. For this set of compounds, substituen...

A general method is presented for the reconstruction of interatomic vector orientations from nuclear magnetic resonance ~NMR! spectroscopic data of tensor interactions of rank 2, such as dipolar coupling and chemical shielding anisotropy interactions, in solids and partially aligned liquid-state systems. The method, called PRIMA, is based on a principal component analysis of the covariance matr...

The spatial magnetic properties (through space NMR shieldings--TSNMRS) of metal complexes (with ligands such as acetylacetone, 3-hydroxy-pyran(4)one) and "metallobenzenes" have been calculated by the GIAO perturbation method and visualized as Iso-Chemical-Shielding Surfaces (ICSS) of various sizes and directions. The TSNMRS values, thus obtained, can be successfully employed to quantify and vis...