The substitution structure, barrier to internal rotation, and low frequency vibrations of pyruvic acid

Dyllick-Brenzinger, Christina; Bauder, A.; Günthard, Hs. H.

doi:10.1016/0301-0104(77)89002-2

Cited by 46 publications

(38 citation statements)

References 33 publications

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“…Transitions in two higher excited torsional states, namely v 24 = 2 and v 24 = 3 have been assigned in previous investigations [3,4]. The measurements for these states have presently also been extended to the mm-wave region and for v 24 = 2 the dataset now contains 232 transitions for the A sublevel and 214 transitions for the E sublevel, as reported in Table S11.…”

Section: Higher Excited States Of Torsional Modes M 23 and M 24mentioning

confidence: 97%

“…For v 24 = 3 we were able to measure only one set of transitions corresponding to the A sublevel assigned in [3]. Even though assignment was made up to K a = 6, as given in Table S12, the reported constants result from a fit to only the K a = 0,1 and K a = 1,2 line sequences.…”

Section: Higher Excited States Of Torsional Modes M 23 and M 24mentioning

confidence: 98%

“…The previous microwave investigations of pyruvic acid in the cm-wave region [1][2][3][4] were supported by the analysis of its infrared spectrum [34], and it was established that the rotational spectrum is dominated by the presence of two low frequency torsional modes. These are the skeletal torsional mode m 24 and the methyl torsional mode m 23 with a barrier to internal rotation of 340 cm À1 [4].…”

Section: Rotational Spectrummentioning

confidence: 99%

“…1) is an important intermediate in sugar metabolism in biological systems, in particular in muscle tissue where it lies on the reaction pathway from glucose to lactic acid. It is, therefore, a molecule of considerable biological relevance and its centimeter wave rotational spectrum has already been studied [1][2][3][4]. This level of knowledge of the rotational spectrum is, however, insufficient for teledetection applications, in particular for astrophysical investigations.…”

Section: Introductionmentioning

confidence: 98%

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The millimeter wave rotational spectrum of pyruvic acid

Kisiel

Pszczółkowski

Białkowska-Jaworska

et al. 2007

Journal of Molecular Spectroscopy

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The rotational spectrum of pyruvic acid has been investigated for the first time in the millimeter-wave region, at 160-314 GHz, and also in supersonic expansion, at 10-17.4 GHz. The analysis of the broadband spectra recorded in this work was carried out with the newly developed AABS software package for Assignment and Analysis of Broadband Spectra, and precise spectroscopic constants are reported for the ground state, the first excited state of the low-frequency skeletal torsional mode m 24 , and the first excited state of the methyl torsional mode m 23 . Limited results have also been obtained for several higher excited states. The dataset for the ground state currently exceeds 1500 lines and for both the A and E internal rotor sublevels spans the complete range of values of K a at the mid values of J for the measured transitions. The results were analysed with three freely available computer programs employing different strategies for dealing with internal rotation and a comparative discussion of their merits is made.

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Section: Higher Excited States Of Torsional Modes M 23 and M 24mentioning

confidence: 97%

Section: Higher Excited States Of Torsional Modes M 23 and M 24mentioning

confidence: 98%

Section: Rotational Spectrummentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

See 2 more Smart Citations

The millimeter wave rotational spectrum of pyruvic acid

Kisiel

Pszczółkowski

Białkowska-Jaworska

et al. 2007

Journal of Molecular Spectroscopy

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“…Also a recent theoretical study of Hirao5 suggests that electrostatic interaction can be responsible for the formic acid conformational preference. Numerous experimental and theoretical papers concerning the chemical physical properties of oxalic,6–16 glyoxylic17–24 and pyruvic25–38 acids are present in the literature but only one of them10 deals with quantitative hydrogen bond energy evaluation. Moreover, investigations in solution are scarce and generally devoted to hydrated clusters of formic, oxalic and pyruvic acids.…”

Section: Introductionmentioning

confidence: 99%

DFT study of the hydrogen bond strength and IR spectra of formic, oxalic, glyoxylic and pyruvic acids in vacuum, acetone and water solution

Buemi

2009

J of Physical Organic Chem

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DFT study of the hydrogen bond strength and IR spectra of formic, oxalic, glyoxylic and pyruvic acids in vacuum, acetone and water solution Giuseppe Buemi a * The molecular geometries of the possible conformations of formic, oxalic, glyoxylic and pyruvic acids have been fully optimized at DFT B3LYP/6-311RRG(d,p) levels of calculation in vacuum as well as in water and acetone solution. Solutions were treated according to the SCRF PCM approach but some formic acid-water and formic acid-acetone clusters as well as adducts of oxalic acid with two or four water molecules were also taken into account for testing the importance of specific solute-solvent effects. All the most stable isomers of the title compounds are characterized by weak intramolecular hydrogen bonds, whose strengths (E HB ) cannot be correctly estimated as stability difference between the open and chelate forms since the energy of the former isomer is, in turn, stabilized by a weak hydrogen bridge due to the formic acid moiety. Following the Rotation Barrier Method (RBM), proposed some years ago, E HB in the examined molecules (gas phase) falls in the range of 18-22 kJ/mol for oxalic acid (9.6 kJ/mol for the c-C-t isomer), 16.8 kJ/mol for glyoxylic acid and 19.8 kJ/mol for pyruvic acid. Most of them disappear at all, or nearly at all, both in acetone and aqueous solution, in consequence of the solvent effect. The frequencies of the OH and C --O stretching modes, calculated according to the anharmonic oscillator model, are in very good agreement with the experimental literature data, where available.Specific solvent effects can be obtained by considering the adduct with at least one solvent molecule. Figure 2 shows the lowest energy hydrogen bonded complexes formed by trans-and

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Matrix Spectrum of Pyruvic Acid and Isotopic Modifications

Hollenstein

1978

Ber Bunsenges Phys Chem

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The substitution structure, barrier to internal rotation, and low frequency vibrations of pyruvic acid

Cited by 46 publications

References 33 publications

The millimeter wave rotational spectrum of pyruvic acid

The millimeter wave rotational spectrum of pyruvic acid

DFT study of the hydrogen bond strength and IR spectra of formic, oxalic, glyoxylic and pyruvic acids in vacuum, acetone and water solution

Matrix Spectrum of Pyruvic Acid and Isotopic Modifications

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