Multinuclear NMR spectroscopy of ethanol isotopic forms in the liquid and gas phase

Several ethanol isotopic species were dissolved in the buffer gases, Xe and SF6, and carefully investigated by NMR spectroscopy. The H-1, C-13 and O-17 chemical shifts converted to magnetic shielding constants were obtained by extrapolation of the NMR parameters to the zero-density limit of the gaseous mixtures. These nuclear shielding constants are free from intermolecular interactions and can be directly compared with quantum calculation results. At the same time, the second virial coefficients of H-1, C-13 and O-17 chemical shielding were obtained from the slopes of density dependences. High resolution NMR spectra were also recorded for neat samples to allow measurements of appropriate gas-to-liquid shifts. They reflect the association processes which take place during condensation from gas to the liquid state. Several spin-spin coupling constants in the ethanol molecule were measured in the gas and liquid phase. The changes to the NMR parameters in different phases and isotopic compositions were given and briefly discussed. (C) 2022 Elsevier B.V. All rights reserved.

Automated summary

In this study, the properties of ethanol isotopic species in gas and liquid states were investigated in detail by nuclear magnetic resonance spectroscopy, including nuclear shielding constants, second virial coefficients, and spin-spin coupling constants. The changes in NMR parameters under different phases and isotopic compositions were measured, revealing the association processes that occur during condensation.