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New Mexico State University
College of Arts and Sciences
Department of Chemistry and Biochemistry

 

 

 NMR Deuterated Solvents

 

To avoid spectra dominated by the solvent signal, most 1H NMR spectra are recorded in a deuterated solvent. However, deuteriation is never "100%", so signals for the residual protons are observed. In chloroform solvent (CDCl3), this corresponds to CHCl3, producing a singlet signal observed at 7.26 ppm. For methanol solvent, this corresponds to CHD2OD, so a 1:2:3:2:1 pentet signal observed at 3.31 ppm. The same solvents are used for 1 3C NMR spectra, so the same rules about splitting patterns apply here also. The following table lists commonly used solvents and their chemical shifts, which are often used for frequency references. The chemical shift data is based on reference to the standard TMS (tetramethylsilane). It was a common practice to add TMS, or related compounds, as an internal reference standard for 1H and 13C NMR spectra with the proton signal occurring at 0.00 ppm and the carbon signal occurring at 0.00 ppm in the 13C NMR spectrum. Common solvents are available in different degrees of deuteriation. Signals for water occur at different frequencies in 1H NMR spectra depending on the solvent used. Listed below are the chemical shift positions of the water signal in several common solvents. Note that H2O is seen in aprotic solvents, while HOD is seen in protic solvents due to exchange with the solvent deuteriums.

For detailed properties (desiccants ecc.), please click on the link:

detailed properties of deuteriated solvents

N M R   S o l v e n t   S h i f t s   i n   P P M

 Solvent

1H

13C

1H (HDO) MP, oC BP, oC
Acetic acid-d4 2.04, 11.65 20.0, 179.0  ... 17 118
Acetone-d6 2.05 29.9, 206.7 2.8 -94 57
Acetonitrile-d3 1.94 1.39, 118.7 2.1 -45 82 
Benzene-d6 7.16 128.0 0.4 5 80
Chloroform-d 7.26 77.0 1.5 -64 62
Deuterium Oxide 4.75 None DSS = -1.85  ... 3.8 101
Dimethylformamide-d7 8.03, 2.92, 2.75 29.8, 34.9, 162.3 3.5 -61 153
DMSO-d6  2.50  39.5 3.3 18 189
Dioxane-d8  3.53(broad)  39.5 2.4 12 101
Methanol-d4 3.31, 4.87  49.1 4.8 -98 65
Methylene Chloride-d2 5.32  53.8 1.5 -95 40
Pyridine-d5 7.22, 7.58, 8.74 123.9, 135.9, 150.4 5.0 -42 116
THF-d8 1.73, 3.58 25.4, 67.6 2.5 -109 66
Trifluoroacetic acid-d 11.5 116.6, 164.2  ... -15  72

Common solvents are available in different degrees of deuteriation.

Degree of deuteration, %

 99

99.5 

 99.8

 99.95

Remaining concentration
of protons [mol/l]
 0.1 - 0.06  0.05 - 0.03  0.02 - 0.01  0.006 - 0.003
Advisable concentration
of substance [mol/l]

 0.1

 0.05

 0.02

 0.005

 

  • CDCl3 -- This solvent has good purity, dissolve many compounds and is the primary solvent use.
  • Acetone-d6 -- A great solvent, not too expensive, although not as polar as others (hygroscopic!).
  • CD2Cl2 -- This solvent is excellent. Ideal for low temperature chemistry.
  • Toluene-d8 -- Very good for low and high temperature work
  • CD3CN -- This is usually a good choice when a more polar solvent is needed.
  • DMSO-d6 -- This is usually a poor choice although it is not expensive (hygroscopic!).
  • THF-d8 -- This solvent is expensive.



Physical Data from Handbook of Instrumental Analysis, NMR Spectroscopy, Merck and Chemical shifts from H-O.Kalinowski, S. Berger, S. Braun "Carbon-13 NMR Spectroscopy" and Frank A. Bovey "Nuclear Magnetic Resonance Spectroscopy", Second Edition