Raman spectra of perdeuterated ethylene glycol dimethyl ether and diethylene glycol dimethyl ether and the molecular force field of oxyethylene compounds

Matuoura, Hiroatsu; Fukuhara, Koichi; Tamaoki, Haruhiko

doi:10.1016/0022-2860(87)87032-1

Cited by 38 publications

(40 citation statements)

References 16 publications

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“…The Raman and infrared spectra of the normal species of DME, CH 3 OCH 2 CH 2 OCH 3 , have been studied extensively ,− in relation to the conformational elucidation of poly(oxyethylene). − The assignments of the Raman and infrared bands have been thoroughly examined by performing detailed spectral measurements 26 and systematic normal coordinate analysis. ,, Since the molecular conformation of DME in the solid state has been established to be TGT, , the vibrational wavenumbers for this conformer are unambiguously identified in the spectra. The Raman spectra of the perdeuterated species of DME (1,2-dimethoxyethane- d 10 ), CD 3 OCD 2 CD 2 OCD 3 , have been measured and the observed bands have been assigned on the basis of normal coordinate analysis . The use of deuterated compounds in vibrational analysis used to be important in making correct band assignments and in deriving reliable empirical force constants…”

Section: Resultsmentioning

confidence: 99%

“…(1) There have been a large number of theoretical conformational studies on this molecule, but the energies of conformers are considerably different depending on the method of calculations. − (2) Experimental evidence of the conformational stabilities of an isolated DME molecule has been a controversial issue, ,− although there is a general agreement on the conformational preference in the solid and liquid states. (3) The experimental vibrational spectra have been well characterized for the normal species (CH 3 OCH 2 CH 2 OCH 3 ) and the perdeuterated species (CD 3 OCD 2 CD 2 OCD 3 ), and the observed bands have been accurately assigned. ,, The conformation of this molecule will be denoted by specifying the conformational state of the three consecutive bonds CO−C−C−OC with T for trans, G for gauche, and G‘ for another gauche with the opposite direction of rotation. Before describing the details of the present work, we briefly review the previous theoretical studies of DME.…”

Section: Introductionmentioning

confidence: 99%

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Density Functional Study of the Conformations and Vibrations of 1,2-Dimethoxyethane

Yoshida

Matsuura

1998

J. Phys. Chem. A

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The conformations and vibrations of 1,2-dimethoxyethane (DME) have been studied by density functional theory (DFT) in comparison with the molecular orbital (MO) methods. The calculations using the 6-31G* basis set were performed by five DFT methods (BVWN, BP86, BLYP, B3PW91, and B3LYP) and two MO methods (HF and MP2). The energies of conformers were better predicted by the DFT methods using the B3 exchange functional than other methods. The vibrational wavenumbers calculated by the DFT and MO methods explained, after correcting with uniform scaling, the observed Raman and infrared spectra of the normal and perdeuterated species of DME. It was confirmed that the conformer of DME present in the solid state is TGT, and the conformers in the liquid state are TGT, TTT, TGG‘, and TTG. The present calculations further indicated that the TGG and GGG conformers are also present in the liquid state. The distributions of the ratio of the unscaled calculated wavenumber to the experimental wavenumber are narrower with the B3PW91 and B3LYP methods than with other methods, indicating that these two methods, when making appropriate uniform scaling corrections, give wavenumbers in excellent agreement with the experimental wavenumbers. In conclusion, the performance of the B3PW91 and B3LYP methods is the best among the DFT and MO methods used in this work in reproducing the experimental results of the energies, molecular geometries, and vibrational wavenumbers for DME.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Density Functional Study of the Conformations and Vibrations of 1,2-Dimethoxyethane

Yoshida

Matsuura

1998

J. Phys. Chem. A

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“…3 )-LiTf, changes in the frequency and intensity of the modes assigned to mixed CH 2 rocking have been shown to indicate changes in the central dihedral angleupon interaction with the lithium ion 2,9,44. …”

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confidence: 99%

The effect of lithium triflate and lithium bromide on the vibrational frequencies of DMEDA

York¹,

Boesch²,

Wheeler³

et al. 2002

PhysChemComm

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“…This coincides with the appearance of two IR bands at 827 and ∼890 cm −1 (Figure 5a), with the latter band having been previously assigned to the gauche (C−C) conformation of the terminal ethoxide. 49,50 The 827 cm −1 band has previously been assigned to both the ethoxide and phenyl functional groups of Triton X-100. 49 However, based on this band's absorbance behavior with respect to the solution concentration mimicking the weak absorption observed at 891 cm −1 , we believe that it is primarily because of the ethoxide group and represents the favored conformation of the PEO chain upon aggregate formation.…”

Section: ■ Results and Discussionmentioning

confidence: 98%

Adsorption of a Polyethoxylated Surfactant from Aqueous Solution to Silica Nanoparticle Films Studied with In Situ Attenuated Total Reflection Infrared Spectroscopy and Colloid Probe Atomic Force Microscopy

Warring

Krasowska²,

Beattie³

et al. 2018

Langmuir

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Polyethoxylated (PEO) surfactant adsorption to silica under aqueous conditions is an important physical process in a multitude of industries. Consequently, a considerable number of spectroscopic and other studies have been carried out to ascertain the molecular/structural details of the adsorbed surfactant and the kinetics of PEO surfactant adsorption. However, the use of infrared spectroscopy to probe surfactant adsorption at the silica/ aqueous solution interface has been limited because of the instability of silica particle films under aqueous conditions and the opacity of silicon prisms below 1300 cm −1 typically employed for these studies. The work presented here provides infrared spectroscopic measurements of silica particle films formed from differing suspension pH on a diamond internal reflection prism to probe silica particle film stability as a function of pH. The films formed from a suspension pH of 2.5 were found to be the most stable owing to a sol−gel transition of the colloidal suspension upon drying and the reduction in electrostatic repulsion between silica nanoparticles, creating a tightly packed nanoparticle film. Colloid probe atomic force microscopy (CP-AFM) was used to confirm the alteration of surface forces between silica nanoparticles as a function of pH. Particle films from silica suspensions of pH 2.5 were formed in situ on an attenuated total reflection infrared diamond prism and used to probe Triton X-100 adsorption from an aqueous solution. The obtained infrared spectra revealed a critical surface aggregation concentration at a solution concentration of 0.14 mmol L −1 , Triton X-100 forms discrete micelles at the silica surface, and the PEO head group preferentially adopts a helical conformation. Most intriguingly, a breakup of the silica particle film was observed at the critical micelle concentration of the surfactant. This is due to the repulsive steric forces arising from the interactions between the PEO corona of the surfactant micelles formed at the silica surface, as confirmed by the CP-AFM measurements.

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Raman spectra of perdeuterated ethylene glycol dimethyl ether and diethylene glycol dimethyl ether and the molecular force field of oxyethylene compounds

Cited by 38 publications

References 16 publications

Density Functional Study of the Conformations and Vibrations of 1,2-Dimethoxyethane

Density Functional Study of the Conformations and Vibrations of 1,2-Dimethoxyethane

The effect of lithium triflate and lithium bromide on the vibrational frequencies of DMEDA

Adsorption of a Polyethoxylated Surfactant from Aqueous Solution to Silica Nanoparticle Films Studied with In Situ Attenuated Total Reflection Infrared Spectroscopy and Colloid Probe Atomic Force Microscopy

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