Further conventions for NMR shielding and chemical shifts IUPAC recommendations 2008

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 ¹H 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 ¹³C 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.     

Double negative: The necessity principle,commognitive conflict,and negative number operations

We use the DNR framework to analyze a classroom episode introducing negative integer exponents, comparing and contrasting our analysis with Sfard's recent commognitive analysis of a similar episode concerning multiplication of signed numbers. Students in both episodes objected to the standard rules for integer products or exponents, and they persisted in preferring their own rules even after the teacher justified the standard ones. We examine how pattern-based justifications may not address students’ intellectual needs, and we suggest other pedagogical strategies that promote student reasoning.