High-Resolution Absorption Spectroscopy of the 3ν1 and 3ν1 + ν3 Bands of Propyne

Campargue, A.; Bertseva, Elena; Graner, G.; Herman, Michel

doi:10.1006/jmsp.2000.8073

Cited by 15 publications

(5 citation statements)

References 22 publications

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“…The fact that the line positions could be reproduced using the standard polynomial expression for the energy levels of a linear molecule, indicates that the effect of the perturbations has been accounted for in the analysed bands for J values up to about 50, at the expenses of anomalously large value of effective distortion constants. A very similar situation had been encountered for the 3m 1 band of propyne in spite of an even larger density of vibrational dark states [15]. The present results can be of help for the investigation of intramolecular vibrational redistribution (IVR) in the 3m 1 region of the cyanoacetylene molecule.…”

Section: Resultssupporting

confidence: 61%

Intracavity Laser Absorption Spectroscopy and Fourier Transform Spectrum of the 3ν1 band region of cyanoacetylene

Cané

Fusina

Campargue

et al. 2009

Journal of Molecular Spectroscopy

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Section: Resultssupporting

confidence: 61%

Intracavity Laser Absorption Spectroscopy and Fourier Transform Spectrum of the 3ν1 band region of cyanoacetylene

Cané

Fusina

Campargue

et al. 2009

Journal of Molecular Spectroscopy

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“…In trifluoropropyne, , hot band transitions appear with overtones of ν 1 , mainly the CC–H bend (ν 7 = 686 cm –1 ) and the C–CC bend (ν 10 = 171 cm –1 ). In propyne, − the hot band transitions associated with overtones of ν 1 are ν 9 = 633 cm –1 and ν 10 = 327 cm –1 . In general, the hot bands involving the CC–H bend are well separated from overtones of ν 1 , while the ones that include the C–CC bend can only be observed at high resolution because they overlap the main band.…”

Section: Resultsmentioning

confidence: 99%

Vibrational Overtone Spectroscopy, Energy Levels, and Intensities of (CH₃)₃C—C≡C—H

et al. 2012

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The vibrational overtone spectra of the acetylenic (Δυ = 4, 5) and methyl (Δυ = 5, 6) C-H stretch transitions of tert-butyl acetylene [(CH(3))(3)C-C≡C-H] were obtained using the phase shift cavity ring down (PS-CRD) technique at 295 K. The C-H stretch fundamental and overtone absorptions of the acetylenic (Δυ = 2 and 3) and methyl (Δυ = 2-4) C-H bonds have been obtained using a Fourier transform infrared and near-infrared spectrophotometer. Harmonic frequency ω(ν(1)) and anharmonicities x(ν(1)) and x(ν(1), ν(24)) are reported for the acetylenic C-H bond. Molecular orbital calculations of geometry and vibrational frequencies were performed. A harmonically coupled anharmonic oscillator (HCAO) model was used to determine the overtone energy levels and assign the absorption bands to vibrational transitions of methyl C-H bonds. Band strength values were obtained experimentally and compared with intensities calculated in terms of the HCAO model where only the C-H modes are considered. No adjustable parameters were used to get order of magnitude agreement with experimental intensities for all pure local mode C-H transitions.

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“…[23][24][25][26][27] These results indicate that the acetylenic C-H stretch is a relatively long-lived mode that does not significantly interact in a resonant manner with any molecular fragment attached to the opposite end of the acetylenic C-H of the molecule.…”

Section: Discussionmentioning

confidence: 87%

Phase shift cavity ring down and Fourier transform infrared measurements of C–H vibrational transitions, energy levels, and intensities of (CH3)3Si–C≡C–H

Barroso

Perez-Delgado

Manzanares

2013

The Journal of Chemical Physics

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Phase shift cavity ring down and Fourier transform IR techniques have been used to observe the C-H stretch fundamental and overtone absorptions of the acetylenic (Δυ = 1-5) and methyl (Δυ = 1-6) C-H bonds of trimethyl-silyl-acetylene [(CH3)3CSi≡CH] at 295 K. Harmonic frequencies ω(ν1), ω(a), and ω(s) and anharmonicities x(ν1), ω(a)x(a), ω(s)x(s) were calculated for the acetylenic, methyl out-of-plane, and methyl in-plane C-H bonds, respectively. The harmonically coupled anharmonic oscillator (HCAO) model was used to determine the overtone energy levels and assign the absorption bands to vibrational transitions of methyl C-H bonds. A hot band, assigned as υν1 + ν24 - ν24 is observed for transitions with Δυ = 1-5 in a region near the acetylenic stretch. The intensity of the hot band is reduced considerably at 240 K. The strength of a Fermi resonance between C-Ha transition (υν(a)) and the combination band ((υ-1)ν(a) + 2ν(bend)) with (υ = 3-6) was calculated using the experimental perturbed energies and relative intensities. The main bands are separated by computer deconvolution and are integrated at each level to get the experimental band strengths. For methyl absorptions, the dipole moment function is expanded as a function of two C-H stretching coordinates and the intensities are calculated in terms of the HCAO model where only the C-H modes are considered. Acetylenic intensities are derived with a one dimensional dipole moment function. The expansion coefficients are obtained from molecular orbital calculations. The intensities are calculated without using adjustable parameters and they are of the same order of magnitude of the experimental intensities for all C-H transitions.

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High-Resolution Absorption Spectroscopy of the 3ν1 and 3ν1 + ν3 Bands of Propyne

Cited by 15 publications

References 22 publications

Intracavity Laser Absorption Spectroscopy and Fourier Transform Spectrum of the 3ν1 band region of cyanoacetylene

Intracavity Laser Absorption Spectroscopy and Fourier Transform Spectrum of the 3ν1 band region of cyanoacetylene

Vibrational Overtone Spectroscopy, Energy Levels, and Intensities of (CH₃)₃C—C≡C—H

Phase shift cavity ring down and Fourier transform infrared measurements of C–H vibrational transitions, energy levels, and intensities of (CH3)3Si–C≡C–H

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High-Resolution Absorption Spectroscopy of the 3ν1 and 3ν1 + ν3 Bands of Propyne

Cited by 15 publications

References 22 publications

Intracavity Laser Absorption Spectroscopy and Fourier Transform Spectrum of the 3ν1 band region of cyanoacetylene

Intracavity Laser Absorption Spectroscopy and Fourier Transform Spectrum of the 3ν1 band region of cyanoacetylene

Vibrational Overtone Spectroscopy, Energy Levels, and Intensities of (CH3)3C—C≡C—H

Phase shift cavity ring down and Fourier transform infrared measurements of C–H vibrational transitions, energy levels, and intensities of (CH3)3Si–C≡C–H

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Vibrational Overtone Spectroscopy, Energy Levels, and Intensities of (CH₃)₃C—C≡C—H