Free jet investigation of the rotational spectrum of glycerol

Microwave spectrum of glycerol: Observation of a tunneling chiral isomer

“…The 12 conformers determined from previous [4] and current ab initio calculations are shown in the Figs. 1 and 2.…”

“…The microwave spectra of the two lowest energy conformers of glycerol labelled as G 0 Gg 0 gg 0 and GGt 0 g 0 g 0 were previously investigated in the frequency range from 60 GHz to 78 GHz using free jet microwave absorption spectrometer [4]. The G 0 Gg 0 gg 0 was assigned to be the most stable one.…”

“…We use the conformer labelling scheme employed in Ref. [4] which was first introduced by Radom et al [5]. This labelling scheme provides a five character label, XXxxx, where X (capital for the oxygen and lower case for the hydroxyl hydrogens) can be G, G 0 or T, depending on the gauche or trans (anti) position of the atom considered with respect to a reference bond.…”

Conformational Preferences of Glycerol in the Gas Phase and in Water

“…In order to understand the conformational preferences of glycerol in gas phase and water, considerable experimental [5][6][7][8][9][10][11][12] and theoretical [12][13][14][15][16][17][18][19] studies have been carried out. In the gas phase, the electron diffraction experiments indicated that the two conformations αα and αγ are major conformations of glycerol, 5 whereas the microwave spectroscopic studies † This paper is to commemorate Professor Kook Joe Shin's honourable retirement.…”

“…Most of the previous works [13][14][15][16][17] took only the relatively small numbers (i.e., 8-13) of feasible conformers into account in interpreting the conformational distributions obtained from the electron diffraction, 5 microwave measurement, 11 and infrared spectra. 16 Although Law et al identified the 84 local minima from the 576 starting structures generated by the combination of the possible torsion angles, they optimized the structures at the relatively lower HF/3-21G level of theory in the gas phase and no comparison was made with the observed results.…”