Density-functional theory (DFT) calculations of the magnetic shielding for nuclear magnetic resonance (NMR) in solids provide an important contribution for understanding the experimentally observed chemical shifts. It is known that the calculated NMR shielding parameters for a particular nucleus in a series of compounds correlate well with the experimentally measured chemical shifts; however, t...

The nuclear magnetic shielding tensor is a sensitive probe of the local electronic environment, providing information about molecular structure and intermolecular interactions. The magnetic shielding tensor of the water proton has been determined in hexagonal ice, but in liquid water, where the tensor is isotropically averaged by rapid molecular tumbling, only the trace of the tensor has been m...

The results of first-principles calculations of Al and Sc NMR shielding for a set of ScTT′Al Heusler phase compounds are reported and compared to recently published experimental NMR shifts. The orbital component of the shielding (chemical shift) is computed using density functional perturbation formalism. The spin part (Knight shift) is evaluated using a direct self-consistent approach, where a...

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...

The effect of rotation and vibration on the nuclear magnetic resonance ~NMR! shielding constants was computed for HF, F2, N2, CO, and HBr. The shielding constants for H, C, N, O, and F nuclei were calculated using sum-over-states density functional perturbation theory ~SOS-DFPT!. Diatomic ro-vibrational states were calculated from a discrete variable representation using Morse potentials and po...

We present a composite procedure for the quantum-chemical computation of spin-spin-coupled 1 H NMR spectra for general, flexible molecules in solution that is based on four main steps, namely conformer/rotamer ensemble (CRE) generation by the fast tight-binding method GFN-xTB and a newly developed search algorithm, computation of the relative free energies and NMR parameters, and solving the sp...

Although some of the platinum(II/IV) and rhodium(III) chemistry is considered ‘old’ and wellknown, the application of modern multinuclear NMR spectroscopic methods to this chemistry in solution reveals new details about their rich and relevant solution chemistry. In this paper we will briefly illustrate that the highly-sensitive 195 Pt NMR shielding is an excellent probe to explore aspects such...

Solvent modeling became a standard part of first principles computations of molecular properties. However, a universal solvent approach is particularly difficult for the nuclear magnetic resonance (NMR) shielding and spin-spin coupling constants that in part result from collective delocalized properties of the solute and the environment. In this work, bulk and specific solvent effects are discu...

Complete (17)O chemical shielding (CS) and quadrupole coupling (QC) tensors and their molecular orientations were determined for the central residues in two tripeptides Gly-Gly-Val (GGV) and Ala-Gly-Gly (AGG) by single-crystal NMR methods. Tensor orientations in the two peptides are very similar, however, principal components are different. The most shielded CS and smallest magnitude QC compone...

Recently, in situ studies using nuclear magnetic resonance (NMR) have shown the possibility to monitor local transport phenomena of gas-phase reactions inside opaque structures. Their application heterogeneously catalyzed remains challenging due inherent temperature and pressure constraints. In this work, an NMR-compatible reactor was designed, manufactured, tested, which can endure high temper...