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- W2117321749 abstract "The geometries of glyoxal, oxalic acid and biacetyl were determined by the ab initio gradient procedure on the 4-21G level, and the conformational energies of glyoxal and biacetyl were calculated as functions of the OC CO torsional angles. In the case of biacetyl, the results are in agreement with previous observations that, even at elevated temperatures, and in somewhat surprising contrast to oxalyl halides, only the trans form is detected in its vapors by gas electron diffraction. Empirical corrections, rg — re (ab initio), are determined for some bond distances and compared to previous estimates. CC rg bond distances, calculated for the CH3CO and C(O)C(O) bonds in biacetyl from the ab initio results with empirical corrections, agree within the experimental error estimates with the more sophisticated of two contradictory electron diffraction models, and the predicted mean CC bond (rg, 1.520 Å) is close to the reported experimental means (rg, 1.522(3) and 1.526(2) Å)." @default.
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- W2117321749 date "1984-07-01" @default.
- W2117321749 modified "2023-10-10" @default.
- W2117321749 title "Ab initio studies of structural features not easily amenable to experiment" @default.
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- W2117321749 doi "https://doi.org/10.1016/0166-1280(84)80016-0" @default.
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