Conformational Analysis. 21. Ethane-1,2-diol. An Electron-Diffraction Investigation, Augmented by Rotational Constants and ab Initio Calculations, of the Molecular Structure, Conformational Composition, SQM Vibrational Force Field, and Anti-Gauche En

摘要

The gas-phase molecular structure and anti-gauche composition of ethane-1,2-diol (ethylene glycol) at 376 and 733 K has been analyzed from electron-diffraction data augmented by rotational constants for eight isotopic species and with the help of results from ab initio calculations. The system model consisted of three conformers, g~- Ga, g~- Gg, and aAa, which were found to provide a good representation of the 10 possible different conformations.