A local mode description of the CH-stretching overtone spectra of the cycloalkanes and cycloalkenes

Henry, Bryan R.; Hung, I-Fu; MacPhail, Richard A.; Strauss, Herbert L.

doi:10.1021/ja00522a013

Cited by 45 publications

(12 citation statements)

References 6 publications

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“…We report such values in Table 1 and compare them with the values previously derived on the basis of similar studies for cyclohexanone, 33 cyclopentanone, 33 and cyclopentane. 34,35 The three latter molecules are the three ring structures that compose 1 and 2, despite differences in the ring conformations. It is remarkable that, in the limits of the accuracy of the present study and with only one exception, there is a strong similarity in the mechanical frequencies of the CHs of cyclohexanone, cyclopentanone, and cyclopentane with the CHs of fenchone and camphor.…”

Section: Resultsmentioning

confidence: 99%

A Comparative Study of Overtone CH-Stretching Vibrational Circular Dichroism Spectra of Fenchone and Camphor

et al. 2004

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Near-infrared vibrational circular dichroism (VCD) spectra in the region 1500−850 nm are recorded for both enantiomers of camphor and fenchone using a home-built dispersive instrument. Two CH-stretching overtone regions and two CH-stretching/HCH-bending combination regions are investigated. The near-infrared VCD data are examined and compared with the corresponding previously published data of (3R)-(+)-methylcyclopentanone and (3R)-(+)-methylcyclohexanone. The absorption spectra of both the fundamental and overtone regions are also considered, and the fundamental CH-stretching VCD data are taken into account, where possible. An empirical assignment of the spectra is first considered, with special regard to the second CH-stretching overtone region. This region is then investigated by a heuristic approach based on DFT calculations, using the hybrid functional B3LYP at the 6-31G** basis set level. Subsequently rotational strengths have been evaluated by use of a classical model based on the contribution of polarizable groups to the optical activity. The same models are also used to interpret the VCD spectra between 2000 and 3000 wavenumbers for (3R)-(+)-methylcyclopentanone-d 4.

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Section: Resultsmentioning

confidence: 99%

A Comparative Study of Overtone CH-Stretching Vibrational Circular Dichroism Spectra of Fenchone and Camphor

et al. 2004

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“…With increasing excitation the vibrations become more local, and therefore the spectra become simpler. The presence of two bands in the local mode spectrum was explained by Henry et al 32 and was confirmed by Fang and Swofford. 33 Through the analysis of overtone spectra (up to ∆n = 7) of cyclohexane and methylcyclohexane, they concluded that the two bands observed resulted from oscillators localised on the axial and equatorial C-H bonds.…”

Section: Resultsmentioning

confidence: 53%

Short-Wave near Infrared Spectra of Organic Liquids

Bonanno

Griffiths

1993

Journal of Near Infrared Spectroscopy

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Multi-quanta vibrational transitions are discussed in terms of the local mode model in order to develop a better understanding of the features observed in the short-wave near infrared (700-1100 nm) spectra of organic liquids.It is demonstrated that the spectra of simple alkanes and alcohols exhibit local mode features, and that these features are characteristic of molecular structure and will, therefore, be useful for quantitative and qualitative analysis.

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“…8 However, for the larger seven-and eightmember cyclic alkanes only one methylenic CH stretch progression was observed in the liquid phase. 2 For the cyclic diene, cyclopentadiene, the gaseous vibrational overtone spectrum 9 clearly displayed the aliphatic (methylenic) and olefinic progressions; however, the methylenic absorptions were not well resolved and no distinction between CH ax and CH eq was possible. Manzanares et al 10 recorded the second and third overtone spectra of all cis-1,4-polybutadiene solution in CCl 4 .…”

Section: Introductionmentioning

confidence: 98%

Vibrational Overtone Spectroscopy of Cycloheptatriene

Fedorov

Snavely

1997

J. Phys. Chem. A

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The spectrum of the first through fifth vibrational overtone absorptions of cycloheptatriene is reported. The spectrum for the first and second overtones was recorded using a liquid sample, while the third, fourth, and fifth overtones were recorded for gaseous samples. A method is developed using the correlation between ab initio CH bond lengths and the local mode transition energy to predict the experimental spectra for the third, fourth, and fifth vibrational overtone spectra. These predictions were used to assign the absorption peaks for the "boat" conformer of cycloheptatriene in the gaseous spectrum. Progressions belonging to the olefinic and methylenic CH bond stretches are identified for both the gaseous and liquid data.

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A local mode description of the CH-stretching overtone spectra of the cycloalkanes and cycloalkenes

Cited by 45 publications

References 6 publications

A Comparative Study of Overtone CH-Stretching Vibrational Circular Dichroism Spectra of Fenchone and Camphor

A Comparative Study of Overtone CH-Stretching Vibrational Circular Dichroism Spectra of Fenchone and Camphor

Short-Wave near Infrared Spectra of Organic Liquids

Vibrational Overtone Spectroscopy of Cycloheptatriene

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