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Further Conventions for NMR Shielding and Chemical Shifts (IUPAC Recommendations 2008)

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Chemistry International -- Newsmagazine for IUPAC
From the journal Chemistry International -- Newsmagazine for IUPAC Volume 30 Issue 3

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Further Conventions for NMR Shielding and Chemical Shifts (IUPAC Recommendations 2008)

Robin K. Harris, Edwin D. Becker, Sonia M. Cabral de Menezes, Pierre Granger, Roy E. Hoffman, and Kurt W. Zilm

Pure and Applied Chemistry, 2008

Vol. 80, No. 1, pp. 59–84

doi:10.1351/pac200880010059

IUPAC has published a number of recommendations regarding the reporting of nuclear magnetic resonance (NMR) data, especially chemical shifts. The most recent publication [PAC 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 parts per million. 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 is reviewed in some detail, and recommendations are given for best practice.

www.iupac.org/publications/pac/80/1/0059

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Published Online: 2009-09-01
Published in Print: 2008-05

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https://doi.org/10.1515/ci.2008.30.3.20a

Articles in the same Issue

  1. Masthead
  2. Contents
  3. Adding a Stone to the IUPAC Edifice
  4. Spain Celebrates Its Year of Science Honoring Mendeleev
  5. Where Does IUPAC Stand with Regard to this Discipline?
  6. Triads, Triads, Everywhere
  7. Chemistry in the Information and Communications Technology Age
  8. Analytical Terminology and the Orange Book–The Resources at the End of the Rainbow
  9. Peter Mahaffy Awarded 3M Canada Teaching Fellowship
  10. Pieter S. Steyn Receives Science for Society Gold Medal
  11. Chemical Heritage Foundation Produces Distillations, a Weekly Podcast
  12. Mechanistic Aspects of Chemical Vapor Generation of Volatile Hydrides for Trace Element Determination
  13. Assessment of Theoretical Methods for the Study of Reactions Involving Global Warming Gas Species Degradation and Byproduct Formation
  14. Analysis of the Usage of Nanoscience and Technology in Chemistry
  15. Extension of ThermoML–The IUPAC Standard for Thermodynamic Data Communications
  16. Provisional Recommendations
  17. Further Conventions for NMR Shielding and Chemical Shifts (IUPAC Recommendations 2008)
  18. Transport of Pesticides via Macropores (IUPAC Technical Report)
  19. Performance Evaluation Criteria for Preparation and Measurement of Macro- and Microfabricated Ion-Selective Electrodes (IUPAC Technical Report)
  20. Chemists and “The Public”: IUPAC’s Role in Achieving Mutual Understanding (IUPAC Technical Report)
  21. DE STERS!
  22. Glossary of Terms Related to Solubility (IUPAC Recommendations 2008)
  23. Structure-Based Nomenclature for Cyclic Organic Macromolecules (IUPAC Recommendations 2008)
  24. Impact of Scientific Developments on the Chemical Weapons Convention (IUPAC Technical Report)
  25. Graphical Representation Standards for Chemical Structure Diagrams (IUPAC Recommendations 2008)
  26. The Periodic Table: Database or XML?
  27. The Investigation of Organic Reactions and their Mechanisms
  28. Modern Physical Chemistry for Advanced Materials
  29. Physical Organic Chemistry in Latin America
  30. Infrared Spectroscopy Applied to Biological and Biomimetic Systems
  31. Malta III–Research and Education in the Middle East
  32. The Future of Science Is through Its Students
  33. Physical Organic Chemistry
  34. Safe Food
  35. Macro- and Supra-Molecular Architectures and Materials
  36. Challenges in Organic and Bioorganic Chemistry
  37. Nano-Bio & Clean Tech
  38. Chemistry Industry and Environment
  39. Mark Your Calendar
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