A conformational study on glycerol in a D2O solution by means of 220 Mc PMR data

The PMR spectral parameters of glycerol in a D2O solution are determined at different temperatures with a PMR apparatus operating at 220 Mc. With these parameters—assuming no correlation between rotational positions of the terminal CH2OH groups‐graphs are drawn of the population of a particular conformation as a function of the Jtrans ( JT) and JGauche ( JG) coupling constants. If the condition Eα ≤ Eβ ≤ Eγ is imposed the calculations show that the proportion of molecules in the αα conformation is about 20%. The result is verified from “trial” values for JT and JG taken from the literature. If Eα < Eβ, the calculated values for Eβ‐Eα and Eγ‐Eα are 375 ± 100 cal and 200 ± 50 cal, respectively.