Infrared study of glycolaldehyde isolated in parahydrogen matrix

Čeponkus, Justinas; Chin, W.; Chevalier, Michèle; Broquier, Michel; Limongi, André; Crépin, C.

doi:10.1063/1.3474994

Cited by 19 publications

(41 citation statements)

References 28 publications

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“…Furthermore, it overlaps with one of the strongest absorption features of CH3OH. The C-C stretching mode of HC(O)CH2OH is expected to be found around 870 cm -1 and cannot be assigned due to the low peak-to-noise ratio in this region of the spectra (Buckley & Giguère 1966, Kobayashi et al 1976, Hudson et al 2005, Ceponkus et al 2010). In addition, a number of complementary/control experiments has been performed.…”

Section: Resultsmentioning

confidence: 99%

Experimental evidence for glycolaldehyde and ethylene glycol formation by surface hydrogenation of CO molecules under dense molecular cloud conditions

Fedoseev

Cuppen

Ioppolo

et al. 2015

Monthly Notices of the Royal Astronomical Society

158

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This study focuses on the formation of two molecules of astrobiological importance -glycolaldehyde (HC(O)CH2OH) and ethylene glycol (H2C(OH)CH2OH) -by surface hydrogenation of CO molecules. Our experiments aim at simulating the CO freeze-out stage in interstellar dark cloud regions, well before thermal and energetic processing become dominant. It is shown that along with the formation of H2CO and CH3OH -two well established products of CO hydrogenation -also molecules with more than one carbon atom form. The key step in this process is believed to be the recombination of two HCO radicals followed by the formation of a C-C bond. The experimentally established reaction pathways are implemented into a continuous-time random-walk Monte Carlo model, previously used to model the formation of CH3OH on astrochemical time-scales, to study their impact on the solid-state abundances in dense interstellar clouds of glycolaldehyde and ethylene glycol.

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Section: Resultsmentioning

confidence: 99%

Experimental evidence for glycolaldehyde and ethylene glycol formation by surface hydrogenation of CO molecules under dense molecular cloud conditions

Fedoseev

Cuppen

Ioppolo

et al. 2015

Monthly Notices of the Royal Astronomical Society

158

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“…[24], c taken from Ref. [25], d our work, e taken from Ref. [24] iteratively an active space by selecting, through the secondorder perturbational formula, the vibrational configurations that lead to the strongest couplings with the states of interest.…”

Section: Computational Details and Methodsmentioning

confidence: 99%

“…The first column corresponds to the description of the modes in terms of functional groups involved in the vibrational transition as reported in Ref. [25]. In the column 3, are reported data stemmed from a gas phase IR spectrum recorded at 300 K [23], while the data in columns 4 and 5 are issuing from low-temperature experiments in Ar matrix [24,25].…”

Section: Computational Details and Methodsmentioning

confidence: 99%

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Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation–perturbation scheme: the four conformers of the glycolaldehyde

Carbonnière

Pouchan

2012

Theor Chem Acc

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This paper presents the computed anharmonic frequencies and IR intensities in the mid-infrared region for the four conformers of glycolaldehyde (Cis cis, Trans trans, Trans gauche and Cis trans forms). The fundamental transitions and their connected overtones and combination bands through strong anharmonic couplings (Fermi resonances) are provided. The results are stemmed from an iterative variational-perturbational resolution of the vibrational problem implemented in the VCI-P code. The four potential electronic surfaces are built as a Taylor series truncated to the fourth order around each minimum geometry. The second derivatives with respect to the normal coordinates were computed at the CCSD(T)/cc-pVTZ level, while the third and fourth derivatives were estimated with the B3LYP

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“…The fact that it is the first sacharide found in the interstellar space [1] and the role it plays in the energy metabolism in humans [2], has motivated microwave [3] and conformational studies [4], [5], [6] and [7], electron beam radiation experiments [8], as well as infrared spectroscopic studies of molecules isolated in noble gases [9] or parahydrogen matrix [10]. In the solid state, pure glycolaldehyde exists in the form of a dimer [11] and [12].…”

Section: Introductionmentioning

confidence: 99%

Glycolaldehyde dimer in the stable crystal phase has axial OH groups: Raman, infrared and X-ray data analysis

Mohaček-Grošev

Prugovečki

Prugovečki³

et al. 2013

Journal of Molecular Structure

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Mohaček-Grošev, V., Prugovečki, B., , ''Glycolaldehyde dimer in the stable crystal phase has axial OH groups: Raman, infrared and X-ray data analysis '', Journal of Molecular Structure, Vol. 1047, pp. 209-215. Glycolaldehyde dimer in the stable crystal phase has axial OH groups:Raman, infrared and X-ray data analysisGraphical abstract AbstractAlthough a small molecule and a simple 1,4-dioxane derivative, 2,5-dihydroxy-1,4-dioxane or glycolaldehyde dimer has a crystal structure that has eluded researchers so far, chief reason lying presumably in substance polymorphism. Here we report for the first time on the stable crystal structure of the glycolaldehyde dimer characterized by the X-ray powder diffraction method at room temperature. It crystallizes in the monoclinic system, space group P2 1 /c, with unit cell parameters a = 5.9473 (1) Mohaček-Grošev, V., Prugovečki, B., Prugovečki, S., Strukan, N. (2013), ''Glycolaldehyde dimer in the stable crystal phase has axial OH groups: Raman, infrared and X-ray data analysis '', Journal of Molecular Structure, Vol. 1047, pp. 209-215. Raman and infrared spectra were re-examined and assigned with the help of ab initio calculation followed by a normal modes analysis modes most sensitive to crystal packing were identified as the C-OH deformations which were assigned to the IR and Raman bands at 1239 and 1237 cm −1 , respectively; the two O-C-O deformation modes, both associated with the Raman and IR bands at 561 and 535 cm −1 and, the two OH torsion modes assigned to the IR bands at 630 and 604 cm −1 .

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Infrared study of glycolaldehyde isolated in parahydrogen matrix

Cited by 19 publications

References 28 publications

Experimental evidence for glycolaldehyde and ethylene glycol formation by surface hydrogenation of CO molecules under dense molecular cloud conditions

Experimental evidence for glycolaldehyde and ethylene glycol formation by surface hydrogenation of CO molecules under dense molecular cloud conditions

Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation–perturbation scheme: the four conformers of the glycolaldehyde

Glycolaldehyde dimer in the stable crystal phase has axial OH groups: Raman, infrared and X-ray data analysis

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