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Many‐body expansion (MBE) fragment approaches have been applied to accurately compute nuclear magnetic resonance (NMR) parameters in crystalline systems. Recent examples demonstrate that electric field gradient (EFG) tensor parameters can be accurately calculated for 14N and 17O. A key additional development is the simple molecular correction (SMC) approach, which uses two one‐body fragment (i.e., isolated molecule) calculations to adjust NMR parameter values established using 'benchmark' projector augmented‐wave (PAW) density functional theory (DFT) values. Here, we apply a SMC using the hybrid PBE0 exchange‐correlation (XC) functional to see if this can improve the accuracy of calculated 35Cl EFG tensor parameters. We selected eight organic and two inorganic crystal structures and considered 15 chlorine sites. We find that this SMC improves the accuracy of computed values for both the 35Cl quadrupolar coupling constant (CQ) and the asymmetry parameter (ηQ) by approximately 30% compared with benchmark PAW DFT values. We also assessed a SMC that offers local improvements not only in terms of the quality of the XC functional but simultaneously in the quality of the description of relativistic effects via the inclusion of spin–orbit effects. As the inorganic systems considered contain heavy atoms bonded to the chlorine atoms, we find further improvements in the accuracy of calculated 35Cl EFG tensor parameters when both a hybrid functional and spin–orbit effects are included in the SMC. On the contrary, for chlorine‐containing organics, the inclusion of spin–orbit relativistic effects using a SMC does not improve the accuracy of computed 35Cl EFG tensor parameters. [ABSTRACT FROM AUTHOR]

Sulfur‐33(33S) stable‐isotope labeled taurine, 2‐aminoethanesulfonic acid, has been synthesized, and a series of solution and solid‐state 33S nuclear magnetic resonance (NMR) experiments at 14.1 and 18.8 T, respectively, have been carried out at room temperature. The single peak of a solution 33S NMR spectrum in 0.1‐mM [33S]‐taurine in D2O can be observed with the signal‐to‐noise (S/N) ratio of 9 in 40,000 scans, which paves the way toward in vivo analysis of pharmacokinetics and metabolism of 33S‐labeled taurine. Undistorted magic‐angle‐spinning (MAS) and static 33S NMR spectra of polycrystalline [33S]‐taurine are observed with sufficient S/N ratios for analysis, and the magnitudes of 33S EFG and CS tensors can be obtained. [ABSTRACT FROM AUTHOR]