IUPAC has published a number of recommendations regarding the reporting of nuclear magnetic resonance (NMR) data, especially chemical shifts. The most recent publication [Pure Appl. Chem. 73, 1795 (2001)] recommended that tetramethylsilane (TMS) serve as a universal reference for reporting the shifts of all nuclides, but it deferred recommendations for several aspects of this subject. This document first examines the extent to which the (1)H shielding in TMS itself is subject to change by variation in temperature, concentration, and solvent. On the basis of recently published results, it has been established that the shielding of TMS in solution [along with that of sodium-3-(trimethylsilyl)propanesulfonate, DSS, often used as a reference for aqueous solutions] varies only slightly with temperature but is subject to solvent perturbations of a few tenths of a part per million (ppm). Recommendations are given for reporting chemical shifts under most routine experimental conditions and for quantifying effects of temperature and solvent variation, including the use of magnetic susceptibility corrections and of magic-angle spinning (MAS). This document provides the first IUPAC recommendations for referencing and reporting chemical shifts in solids, based on high-resolution MAS studies. Procedures are given for relating (13)C NMR chemical shifts in solids to the scales used for high-resolution studies in the liquid phase. The notation and terminology used for describing chemical shift and shielding tensors in solids are reviewed in some detail, and recommendations are given for best practice.

Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008).

Further conventions for NMR shielding and chemical shifts IUPAC recommendations 2008.

Structural phase transition in various methylammonium hexahalometallates(IV) as studied by the NQR of halogens

Recent improvements in instrumentation and technique now permit the observation of high-resolution nuclear magnetic resonance spectra of many nuclei in inorganic solids. The application of nuclear magnetic resonance to the study of the structures of materials of interest in chemistry, earth science, and materials science are discussed together with a prognosis for future work.

https://science.sciencemag.org/content/sci/227/4694/1537.full.pdf

S. Soundararajan

Papers

Nuclear quadrupole resonance in coordination compounds