Infrared and Raman study of monohydrogenated cyclopentenes-3-h1 and -4-h1: carbon-hydrogen stretching vibration and its two first overtones in gas phase

Cavagnat, D.; Banisaeid-Vahedie, S.

doi:10.1021/j100175a023

Cited by 8 publications

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“…The monohydrogenated 1,2,3,4,4,5,5d 7 -cyclopentene (−3h 1 ) has been synthesized by organotin route according to the procedure described previously with an isotopic purity higher than 96%. − …”

Section: Methodsmentioning

confidence: 99%

“…Theoretical Recall. The theoretical approach used to analyze the ν(CH) profile has been extensively described in the previous papers. − The basic idea of this theory is to suppose that two main types of couplings perturb the CH stretching vibrations of cyclopentene: the coupling with the puckering motion and the vibrational couplings between one CH stretching mode and the deformation modes. The ring-puckering motion being slower than the other considered motions, the total Hamiltonian can be solved in the adiabatic approximation and is the sum of two vibrational Hamiltonians H r ( x ) describing the ring-puckering motion can be written where x is the ring-puckering coordinate, g ( x ) the inverse of the reduced mass of the motion, the ring-puckering effective potential in the v vibrational state.…”

Section: Methodsmentioning

confidence: 99%

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Temperature Effect on the CH Stretching Spectrum of Gaseous −3H₁ Monohydrogenated Cyclopentene

2002

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The CH stretching infrared spectra of the gaseous −3h1 monohydrogenated cyclopentene have been recorded at room temperature (300 K) and low temperature (192 K) and compared. The “hot band” character of the central feature of the spectral triplet structure is pointed out and well reproduced by the theoretical model which takes into account the effect of the coupling between the CH stretching vibration and the ring-puckering internal motion.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Temperature Effect on the CH Stretching Spectrum of Gaseous −3H₁ Monohydrogenated Cyclopentene

2002

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“…The flexibility of a molecule, characterized by a large-amplitude, very anharmonic motion (e.g., internal rotation of CH 3 group, ring puckering of small cycles, isomerization), is an important factor in chemical reactions. These types of motions are generally coupled with vibrational motions, particularly with the CH stretching vibrations. − …”

Section: Introductionmentioning

confidence: 99%

“…This coupling induces a conformational dependence of the CH vibrators, which become nonequivalent during the large-amplitude motion, and leads to complex features observed in the fundamental Raman and infrared spectra. − ,− …”

Section: Introductionmentioning

confidence: 99%

Theoretical and Spectroscopic Study of Gaseous Monohydrogenated Toluene and 4-Methylpyridine

Lapouge

Cavagnat

1998

J. Phys. Chem. A

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The infrared and Raman spectra of gaseous monohydrogenated toluene and γ-picoline are recorded. They are analyzed with a theoretical model that takes into account, in the adiabatic approximation, coupling between the internal rotation of the methyl group and the methyl CH stretching vibration. Ab initio calculations at the HF/6-31G** level of theory are performed to determine the principal parameters used in this model and their variation with the internal rotation coordinate. Reconstruction of the ν(CH) fundamental spectra of both compounds and the two first ν(CH) overtone spectra of toluene present a good agreement with the experimental findings. Both molecules exhibit almost the same spectral profiles, a signature of similar internal dynamics of the methyl group essentially governed by the internal rotation potential. Comparison of these results with those previously obtained for monohydrogenated nitromethane reveals that the molecular environment of the methyl group (NO 2 , C 6 D 5 , and C 5 ND 4 ) is at the origin of some spectral differences, essentially related to differences in electric anharmonicity.

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“…For more rapid motions, the two couplings have to be treated together . For that purpose, the adiabatic approximation has proved to be a powerful tool to decouple the fast vibration from the slow large-amplitude motion in the first excited CH stretching state as well as in higher overtones . The coupling between the two motions can be described by an effective potential that contains a vibrational part corresponding to the variation of the vibrational energy during the internal motion.…”

Section: Introductionmentioning

confidence: 99%

Ring Puckering and CH Stretching Spectra. 3. High Vibrational States of Gaseous Monohydrogenated Cyclopentene-4-h₁

1997

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The excited CH stretching vibrational states of gaseous cyclopentene (4-HC 5 D 7 ) have been measured from ∆V ) 3 to ∆V ) 6. Overtone spectra are modified by the large-amplitude ring-puckering motion and by a rapid energy flow to combination states. These two types of couplings with the CH stretching vibrations are explicitly modeled. The reconstruction of the spectra gives the predominant pathways of the intramolecular vibrational redistribution of the energy.

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Infrared and Raman study of monohydrogenated cyclopentenes-3-h1 and -4-h1: carbon-hydrogen stretching vibration and its two first overtones in gas phase

Cited by 8 publications

References 0 publications

Temperature Effect on the CH Stretching Spectrum of Gaseous −3H₁ Monohydrogenated Cyclopentene

Temperature Effect on the CH Stretching Spectrum of Gaseous −3H₁ Monohydrogenated Cyclopentene

Theoretical and Spectroscopic Study of Gaseous Monohydrogenated Toluene and 4-Methylpyridine

Ring Puckering and CH Stretching Spectra. 3. High Vibrational States of Gaseous Monohydrogenated Cyclopentene-4-h₁

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Infrared and Raman study of monohydrogenated cyclopentenes-3-h1 and -4-h1: carbon-hydrogen stretching vibration and its two first overtones in gas phase

Cited by 8 publications

References 0 publications

Temperature Effect on the CH Stretching Spectrum of Gaseous −3H1 Monohydrogenated Cyclopentene

Temperature Effect on the CH Stretching Spectrum of Gaseous −3H1 Monohydrogenated Cyclopentene

Theoretical and Spectroscopic Study of Gaseous Monohydrogenated Toluene and 4-Methylpyridine

Ring Puckering and CH Stretching Spectra. 3. High Vibrational States of Gaseous Monohydrogenated Cyclopentene-4-h1

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Temperature Effect on the CH Stretching Spectrum of Gaseous −3H₁ Monohydrogenated Cyclopentene

Temperature Effect on the CH Stretching Spectrum of Gaseous −3H₁ Monohydrogenated Cyclopentene

Ring Puckering and CH Stretching Spectra. 3. High Vibrational States of Gaseous Monohydrogenated Cyclopentene-4-h₁