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• W1550408812 abstract "The structures of two conformations of glyoxylic acid, four conformations of pyruvic acid, and two forms of propiolic acid were determined by ab initio gradient geometry refinement on the 4–21G level. Rotational constants obtained from the calculated geometries are consistently found to be in close agreement with the corresponding experimental constants. In addition to confirming the spectroscopic assignments, the calculations provide some structural details not derived from experiment. They are particularly useful in establishing improved ro structures for (H-O-CO) cis-glyoxylic acid and cis-propiolic acid. For pyruvic acid, uncertainties in the methyl r, C-H bonds are suggested which surpass the experimental error estimates. The H-C=C-C fragment in propiolic acid is slightly non-linear in the calculations but not in the ro geometry derived previously from the microwave (MW) data. The calculations also provide detailed structural information for a second significantly populated conformer of pyruvic acid, containing a four-membered H-bonded ring, the existence of which was previously assumed on the basis of IR spectroscopic data." @default.
• W1550408812 created "2016-06-24" @default.
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• W1550408812 date "1989-05-01" @default.
• W1550408812 modified "2023-10-11" @default.
• W1550408812 title "Ab initio studies of structural features not easily amenable to experiment" @default.
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• W1550408812 doi "https://doi.org/10.1016/0166-1280(89)85167-x" @default.
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