NMR Chemical Shifts of Emerging Green Solvents, Acids, and Bases for Facile Trace Impurity Analysis

Levente Cseri, Sushil Kumar, Peter Palchuber, Gyorgy Szekely

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

The straightforward identification of impurity signals in nuclear magnetic resonance (NMR) spectra is imperative for the structure elucidation and signal assignment of synthetic products and intermediates. To keep pace with the emergence of novel green solvents and auxiliary compounds (e.g., acids and bases), NMR impurity tables and databases must be regularly updated. This study reports the residual 1H and 13C NMR chemical shifts of 42 green solvents, acids, and bases in eight NMR solvents, namely, dimethylsulfoxide-d6, chloroform-d, D2O, CD3OD, CD3CN, acetone-d6, tetrahydrofuran-d8, and toluene-d8. The multiplicities and coupling constants of 1H signals are also determined herein. The analysis of the recorded NMR spectra provides important information regarding the reactivity or multicomponent nature of the green solvents, acids, and bases. Herein, the results of this study are combined with earlier reports on residual NMR impurities to form a comprehensive database. This database forms the basis of an online interface (http://www.nmrimpurities.com) through which users can browse solvent spectra and search for signals of unknown origins to easily identify residual impurities in NMR spectra.
Original languageEnglish (US)
JournalACS Sustainable Chemistry & Engineering
DOIs
StatePublished - Mar 27 2023

Bibliographical note

KAUST Repository Item: Exported on 2023-03-30
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). L.C. thanks Mr. Peter Csaba for his valuable suggestions regarding the online database.

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Environmental Chemistry
  • General Chemical Engineering
  • General Chemistry

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