Relationship of the 17O chemical shift to the stretching frequency of the hydroxy-group in saturated alcohols

Abstract

A good linear relationship was found to exist between the ¹⁷O chemical shift and the OH stretching frequency of the hydroxy-group in some saturated alcohols. Similar relationships were also found between the ¹⁷O chemical shifts for methyl ethers and anisoles and the OH stretching frequencies for the corresponding saturated alcohols and phenols. CNDO/2 Calculations were carried out to obtain the OH stretching frequency of the hydroxy-group and the local paramagnetic term of the oxygen atom for a series of methyl-substituted methanols. The results are compared with the experimental data.