NMR chemical shift study of the methanol—benzene-d6 system

Abstract

The OH proton chemical shifts of methanol referred to the CH3 proton in the methanol — benzene-d6 system have been measured from room temperature up to the supercritical region. MD simulations have also been performed at the same composition as experiment at 575 K. The chemical shift results in the supercritical region are in good agreement with those of pure methanol at the same density within experimental errors. The results of NMR and MD simulation suggest that the hydrogen-bonded structure of methanol is practically not affected by addition of benzene molecules.