On the Assignment of the Infrared Spectrum of Ethylene Oxide

Bertie, John E.; Othen, D. A.

doi:10.1139/v73-173

Cited by 33 publications

(27 citation statements)

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“…These frequencies are close to 2295,2369, and 2464 cm-', those of vOD(HDO). This similarity between the frequencies of v0,(HDO) and voD(D20), and the quite large differences between the three voD-(HDO) frequencies, suggest that coupling between the vibrations of different 0-D bonds is much smaller in this compound than in the deuterated ices and ethylene oxide deuterate, where no similarity between the frequencies of vOD(HDO) and voD(D20) exists (9,15,20,26).…”

Section: Dissussion Of the Absorption By The Hexamethylenetetramine Mmentioning

confidence: 89%

“…The X-ray samples consisted of the powdered hydrate in capillary tubes at 120 + 20 K, and a JarrellAsh precession camera was used as a flat-plate powder camera. Full details of the sample handling methods and the instrumentation and its calibration have been published (8)(9)(10)13 …”

Section: Methodsmentioning

confidence: 99%

“…The bands due to the rotational vibrations of the water molecules v,(H,O) and v,(D,O) contain the sharpest features that have been seen on such bands in solids which are primarily formed from hydrogen-bonded water molecules (9,15,20,26), except for the very sharp features seen for the ordered forms of ice, I1 and IX (20). For the deuterate these features are the two main peaks of the band at 645 and 612 cm-' and the subpeak at 578 cm-' (Figs.…”

Section: Rotational Vibrationsmentioning

confidence: 95%

“…The two assignments of the vOH(HDO) and vOD(HDO) bands are summarized in Table 6. The bands due to voH(H20) and voD(D20) in solids formed by hydrogen-bonded water molecules are not well understood (9,15,18,20,(26)(27)(28). There are, however, features of these bands in the present case, and of the structure of hexamethylenetetramine hydrate, which indicate a partial interpretation.…”

Section: Dissussion Of the Absorption By The Hexamethylenetetramine Mmentioning

confidence: 99%

“…The present study forms part of an examination of the vibrational spectra of the clathrate hydrates in this laboratory, to study the absorption by water molecules in different intermolecular configurations and the spectra of the clathrated guest molecules (8)(9)(10). Of particular interest in the present study are the presence of the three-coordinated water molecules, the partial orientational order of the water molecules and the possibility of long-range order at low temperature, and the loss of degeneracy and possible activation of vibrations in HMT by the reduction in site symmetry from the T, of pure HMT (ref.…”

Section: Introductionmentioning

confidence: 99%

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The Infrared Spectrum Between 4000 and 200 cm⁻¹ and the X-Ray Powder Diffraction Pattern of Hexamethylenetetramine Hexahydrate in Four Isotopic Forms at 100 K

Bertie¹,

Solinas²

1975

Can. J. Chem.

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The X-ray diffraction pattern of powdered hexamethylenetetramine hexahydrate (HMT-h12·6H2O ) at 120 K has been recorded and analyzed. The thermal contraction occurs primarily along the trigonal axis. The infrared spectra of polycrystallineHMT-h12·6H2O, HMT-h12·6D2O, HMT-d12·6H2O, and HMT-d12·6D2O at 95 K have been recorded. The most sensitive test for ice impurity is obtained from the OD stretching bands of HDO molecules in dilute solution in the hydrate, vOD(HDO), but ice impurity also affects the OH and OD stretching bands of H2O and D2O, vOH(H2O) and vOD(D2O). The absorption by HMT can be assigned to the single HMT molecule per diffraction unit cell. The symmetries of the vibrations under the C3v diffraction site symmetry cannot be determined from this data, so the absorption is assigned to the parent vibration of pure HMT.Three peaks arise from vOH(HDO) and vOD(HDO), at 2464 2369, and 2295 cm−1 for vOD(HDO). They can, with considerable uncertainty, be assigned to the three nonequivalent hydrogen bond lengths in the structure. An alternative assignment uses the hypothesis that the frequency of an O—D … O bond of given length is abnormally low when a three-coordinated oxygen atom is the base. A partial interpretation of the vOH(H2O) and vOD(D2O) bands is presented. It is quite clear that a large part of their breadth is due to Fermi resonance with the continuum of overtone and combination levels that lie close to the fundamental levels. Several fairly sharp features due to rotational vibrations of H2O and D2O, vR(H2O) and vR(D2O), provide the only evidence of the partial order in the positions of the hydrogen atoms. Three vR(HDO) frequencies have been detected, 860, 570, and 490 cm−1. Their ratios agree well with the ratios of the square roots of the reciprocal moments of inertia, but not with the ratios of frequencies calculated following Blue's arguments.

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Section: Dissussion Of the Absorption By The Hexamethylenetetramine Mmentioning

confidence: 89%

Section: Methodsmentioning

confidence: 99%

Section: Rotational Vibrationsmentioning

confidence: 95%

Section: Dissussion Of the Absorption By The Hexamethylenetetramine Mmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The Infrared Spectrum Between 4000 and 200 cm⁻¹ and the X-Ray Powder Diffraction Pattern of Hexamethylenetetramine Hexahydrate in Four Isotopic Forms at 100 K

Bertie¹,

Solinas²

1975

Can. J. Chem.

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Coupled calculations of vibrational frequencies and intensities. III. IR and Raman spectra of ethylene oxide and ethylene sulfide

1982

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The experimental IR and Raman spectra of ethylene oxide have been reinvestigated with particular attention to the intensities. The absolute IR intensities have been measured for the gaseous state. The spectra have been simulated by using a normal coordinate analysis coupled with a CNDO determination of the intensities. The intensity calculation using polarization functions appears to be more reliable than the standard version. Furthermore, the force field has been extended for ethylene sulfide.

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Vibrational spectra and conformations of (chloromethyl)cyclopropane and epichlorohydrin

Kalasinsky

Wurrey

1980

J Raman Spectroscopy

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The IR and Raman spectra (4000-50 cm-') of (ch1oromethyl)cyclopropane and epichlorohydrin have been recorded in all three physical states. It has been concluded from the spectroscopic data and from variable temperature studies that (chloromethy1)cyclopropane exists as an equilibrium mixture of gauche (95Oh) and cis (so/,) conformers in the liquid state, while only the gauche form persists in the solid phase. The enthalpy difference between these two rotamers was found to be 1.40f 0.10 kcal mol-'. Similarly, epichlorohydrin has also been shown to exist as an equilibrium mixture of gauche-1 (To%), gauche-2 (21%) and cis (9"/0) conformers in the liquid state, with only the gauche-1 form remaining in the solid phase. Enthalpy differences among these conformers were determined to be 1.2f0.2 kcal mol-' (gauche-1 vs. cis) and 0.70fO.lG kcal mol-' (gauche-1 vs. gauche-2). Apparently steric repulsions between the chlorine atom and f! ring-hydrogens destabilize the cis conformation in each molecule. For each molecule, a vibrational assignment has also been proposed.

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On the Assignment of the Infrared Spectrum of Ethylene Oxide

Cited by 33 publications

References 0 publications

The Infrared Spectrum Between 4000 and 200 cm⁻¹ and the X-Ray Powder Diffraction Pattern of Hexamethylenetetramine Hexahydrate in Four Isotopic Forms at 100 K

The Infrared Spectrum Between 4000 and 200 cm⁻¹ and the X-Ray Powder Diffraction Pattern of Hexamethylenetetramine Hexahydrate in Four Isotopic Forms at 100 K

Coupled calculations of vibrational frequencies and intensities. III. IR and Raman spectra of ethylene oxide and ethylene sulfide

Vibrational spectra and conformations of (chloromethyl)cyclopropane and epichlorohydrin

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On the Assignment of the Infrared Spectrum of Ethylene Oxide

Cited by 33 publications

References 0 publications

The Infrared Spectrum Between 4000 and 200 cm−1 and the X-Ray Powder Diffraction Pattern of Hexamethylenetetramine Hexahydrate in Four Isotopic Forms at 100 K

The Infrared Spectrum Between 4000 and 200 cm−1 and the X-Ray Powder Diffraction Pattern of Hexamethylenetetramine Hexahydrate in Four Isotopic Forms at 100 K

Coupled calculations of vibrational frequencies and intensities. III. IR and Raman spectra of ethylene oxide and ethylene sulfide

Vibrational spectra and conformations of (chloromethyl)cyclopropane and epichlorohydrin

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The Infrared Spectrum Between 4000 and 200 cm⁻¹ and the X-Ray Powder Diffraction Pattern of Hexamethylenetetramine Hexahydrate in Four Isotopic Forms at 100 K

The Infrared Spectrum Between 4000 and 200 cm⁻¹ and the X-Ray Powder Diffraction Pattern of Hexamethylenetetramine Hexahydrate in Four Isotopic Forms at 100 K