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Ryabova, R. S.; Voloshenko, G. I.; Maiorov, V. D.; Osipova, G. F.

doi:10.1023/a:1015596218762

Cited by 16 publications

(18 citation statements)

References 3 publications

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“…In Table 5 we show assignments of peaks based on our analysis using DFT PBE as well as trends observed in spectra from dilution experiments (see Figures 2 and 3). We also show comparison with previous experimental data for Raman [14,15] and IR [19] spectra of formaldehyde-water solutions, the formaldehyde stock solution containing methanol [13] as well as MG [6] and MMG [7,17,18] species. We note that there are no experimental measurements of DG or any other related species on their own in a solvent or gas.…”

Section: Assignments Of Vibrational Frequenciesmentioning

confidence: 76%

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Investigation of IR and Raman spectra of species present in formaldehyde-water-methanol systems

Gaca-Zając¹,

Smith

Nordon

et al. 2018

Vibrational Spectroscopy

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Formaldehyde forms a variety of hydrated and methoxylated species when reacted with water and methanol. Vibrational spectroscopy has been deployed for both remote and in situ sensing of formaldehyde species and it can be a useful tool for process development, monitoring and control at both laboratory and industrial scale, as well as for environmental, atmospheric and space monitoring. While IR and Raman spectroscopic studies of formaldehyde species in solid, liquid or gas phases have been reported, assignments of vibrational frequencies of relevant species in previous literature have been contradictory and incomplete. In this work we report IR and Raman spectra for formaldehyde-water-methanol solutions across a wide range of formaldehyde concentrations and solvent compositions. We present an analysis of vibrational spectra of formaldehyde-water-methanol systems using a combination of experimental measurements and gas phase quantum mechanical density functional theory simulations. For the first time, we explicitly consider spectra of oligomeric mixtures of formaldehyde species in relation to spectra of specific representative hydrated and methoxylated species and we resolve some previously reported contradictions in assignments of vibrational frequencies for formaldehyde systems.

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Section: Assignments Of Vibrational Frequenciesmentioning

confidence: 76%

“…IR spectra of MG and MMG in gas phase [6,7,17] as well as MMG in methanol [18] were reported as well as liquid phase IR spectra of formaldehyde aqueous solutions over a relatively narrow spectral range [19]. Studies of phenol-formaldehyde resins using IR spectroscopy were also reported [20].…”

Section: Introductionmentioning

confidence: 99%

Investigation of IR and Raman spectra of species present in formaldehyde-water-methanol systems

Gaca-Zając¹,

Smith

Nordon

et al. 2018

Vibrational Spectroscopy

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“…Raman spectroscopy has been used in a few studies to analyze the composition of formaldehyde solutions,4–7 but only the vibrational bands from methanediol and poly(oxymethylene)glycols (POMs) have been identified. In only one paper has infrared spectroscopy been used for the study of the composition of the solutions 8. None of these studies, performed at ambient temperature, reports the vibrational spectrum of formaldehyde in solution.…”

Section: Introductionmentioning

confidence: 99%

Raman identification of H₂CO in aqueous solutions

Hanoune

Paccou

Delcroix

et al. 2010

J Raman Spectroscopy

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Aqueous formaldehyde solutions of mole fraction from 0.05 to 0.20 were studied by Raman spectroscopy at temperatures up to 180 • C. The previously unreported Raman spectrum of formaldehyde under its non-hydrated form H 2 CO has been identified, in addition to the already known bands from methanediol CH 2 (OH) 2 and poly(oxymethylene)glycols HO(CH 2 O) n H formed by hydration and subsequent polymerization of the formaldehyde molecules. The experimental spectrum of formaldehyde in solutions agrees perfectly with the theoretical calculations.

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“…To calculate the intensities of the torsional IR spectrum, it is also necessary to consider the symmetry of the torsional wave functions with respect to the permutation of the chemically equivalent atoms in the MD molecule. Since 16 O and 12 C atoms have zero spin they can be excluded from further consideration. First of all, one has to take into account symmetry properties of the total, torsional and spin wave functions with respect to symmetry elements of the C 2V (M) molecular symmetry group which do not include the inversion operation [40,45].…”

Section: Pesmentioning

confidence: 99%

“…The search of this molecule in the cosmic space is complicated due to the absence of registered microwave and IR spectra of MD in the gas phase at present that is caused by low stability of the molecule. Indeed, the literature presents the experimental investigations of IR spectra of MD in the matrix isolation [11] as well as IR and Raman spectra in water solutions [10,[12][13][14][15][16], however the effect of the environment and possibility of formation of various associates reduces the significance of the results of these investigations for the identification of the MD molecules in the atmosphere and space. Therefore, the theoretical investigations of the spectral characteristics of this molecule are called for.…”

Section: Introductionmentioning

confidence: 99%

The hydroxyl groups internal rotations in a methanediol molecule

Pitsevich

Malevich

Sapeshko

2019

Journal of Molecular Spectroscopy

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Internal rotation of two of hydroxyl groups in a methanediol molecule is analyzed by constructing the 2D surfaces of the potential energy, kinematic coefficients and dipole moment.The molecular characteristics in the nodes of 2D grids with different densities for distinct pairs of dihedral angles of O-H groups were calculated at the MP2/cc-pVQZ level of theory with optimization of the geometry for all other structural parameters. For optimized at the MP2/cc-pVQZ level of theory geometries, the potential energy was additionally calculated at the MP2/cc-pVTZ level of theory in the same grid nodes and then the extrapolation of energies in every node to the complete basis set limit was performed. The kinematic parameters were calculated using the formalism of the Wilson vectors. The Hamiltonian matrix was compiled using the DVR method. As a result of its diagonalization, the wave functions and energies of stationary torsional states were determined. The calculated torsional wave functions were classified by irreducible representations of the C 2V (M) molecular symmetry group. The frequencies and intensities of the torsional spectrum of a methanediol molecule were calculated at different temperatures for the trans-and cis-conformers. The tunneling frequencies for both conformers were calculated too.

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Cited by 16 publications

References 3 publications

Investigation of IR and Raman spectra of species present in formaldehyde-water-methanol systems

Investigation of IR and Raman spectra of species present in formaldehyde-water-methanol systems

Raman identification of H₂CO in aqueous solutions

The hydroxyl groups internal rotations in a methanediol molecule

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Untitled

Cited by 16 publications

References 3 publications

Investigation of IR and Raman spectra of species present in formaldehyde-water-methanol systems

Investigation of IR and Raman spectra of species present in formaldehyde-water-methanol systems

Raman identification of H2CO in aqueous solutions

The hydroxyl groups internal rotations in a methanediol molecule

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Raman identification of H₂CO in aqueous solutions