Open AccessNMR Chemical Shifts of Trace Impurities: Industrially Preferred Solvents Used in Process and Green Chemistry
Author(s) -
Nicholas R. Babij,
Elizabeth O. McCusker,
Gregory T. Whiteker,
Belgin Canturk,
Nakyen Choy,
Lawrence C. Creemer,
Carl V. De Amicis,
Nicole M. Hewlett,
Peter L. Johnson,
James A. Knobelsdorf,
Fangzheng Li,
Beth A. Lorsbach,
Benjamin M. Nugent,
Sarah J. Ryan,
Michelle R. Smith,
Qiang Yang
Publication year - 2016
Publication title -
organic process research and development
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.904
H-Index - 109
eISSN - 1520-586X
pISSN - 1083-6160
DOI - 10.1021/acs.oprd.5b00417
Subject(s) - chemistry , acetonitrile , chemical shift , methanol , carbon 13 nmr , solvent , acetone , organic chemistry , proton nmr , nuclear magnetic resonance spectroscopy , deuterium , impurity , physics , quantum mechanics
The 1H and 13C NMR chemical shifts of 48 industrially preferred solvents in six commonly used deuterated NMR solvents (CDCl3, acetone-d6, DMSO-d6, acetonitrile-d3, methanol-d4, and D2O) are reported. This work supplements the compilation of NMR data published by Gottlieb, Kotlyar, and Nudelman (J. Org. Chem. 1997, 62, 7512) by providing spectral parameters for solvents that were not commonly utilized at the time of their original report. Data are specifically included for solvents, such as 2-Me-THF, n-heptane, and iso-propyl acetate, which are being used more frequently as the chemical industry aims to adopt greener, safer, and more sustainable solvents. These spectral tables simplify the identification of these solvents as impurities in NMR spectra following their use in synthesis and workup protocols.
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