Conformation of ethylene glycol from the rotational spectra of the nontunneling O-monodeuterated species

The Rotational–Torsional Spectrum of the g′Gg Conformer of Ethylene Glycol: Elucidation of an Unusual Tunneling Path

“…Starting from the ab initio model, seven parameters were fitted to rotational constants of the gЈGa conformer from the normal to the bideuterated species (1-3), the molecules being HOCH 2 equivalent hydroxyl groups the one in bold script partakes in the hydrogen bond.…”

“…Indeed, the microwave spectra of only two conformers have been identified so far (1)(2)(3)(4)(5). In Ref.…”

“…(1), the microwave spectrum of the gЈGa conformer of the bideuterated DOCH 2 CH 2 OD isotopomer could be assigned and analyzed, while in Ref. (2), for the same conformer, the microwave spectrum of the asymmetrically substituted monodeuterated isotopomer DOCH 2 CH 2 OH was observed. The first spectrum of the gЈGg conformer was recorded later (3) for the asymmetrically substituted bideuterated isotopomer HOCH 2 CD 2 OH.…”

“…The coupled rotation around the CC bond and the two CO bonds can lead to a complex conformational behavior which was partly elucidated by experimental as well as theoretical means including microwave spectroscopy (1)(2)(3)(4)(5), electron diffraction (6), vibrational spectroscopy (7), and quantum chemical calculations (6, 8 -22). For a threefold rotational potential and three rotor groups, 3 3 ϭ 27, distinct conformations can be differentiated, which because of symmetry reduce to 10 (see Fig.…”

Thermodynamic behaviour of some electrolytes in ethane-1,2-diol from −10 to +80 °C

“…As can be noted, many uncertainties affect AGO, AH0, and As0 values, owing to the experimental errors in K evaluation and partly associated with the interpolating function K = K ( T ) , i.e., the van't Hoff equation [ 2 ] .…”