TY - JOUR
T1 - NMR Chemical Shifts of Emerging Green Solvents, Acids, and Bases for Facile Trace Impurity Analysis
AU - Cseri, Levente
AU - Kumar, Sushil
AU - Palchuber, Peter
AU - Szekely, Gyorgy
N1 - 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.
PY - 2023/3/27
Y1 - 2023/3/27
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/690702
UR - https://pubs.acs.org/doi/10.1021/acssuschemeng.3c00244
U2 - 10.1021/acssuschemeng.3c00244
DO - 10.1021/acssuschemeng.3c00244
M3 - Article
SN - 2168-0485
JO - ACS Sustainable Chemistry & Engineering
JF - ACS Sustainable Chemistry & Engineering
ER -
