The vibrational spectra of p-cresol

Jakobsen, R. J.

doi:10.1016/0371-1951(65)80136-9

Cited by 61 publications

(39 citation statements)

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“…[49] assigns a value of 178 cm -1 to a fundamental vibration which corresponds to D 20 , which is significantly higher than the 161 cm -1 value reported by Jakobsen [55] with both values higher than the calculated value of 141 cm -1 [55]. As in the cases of the heavier halophenols, Green et al [49] observe a low wavenumber band assigned to hydrogen bonding; however, for p-cresol, the assigned value of 125 cm -1 is lower than expected for this vibration, and therefore an unlikely assignment for…”

Section: Phenolsmentioning

confidence: 60%

“…The values in Table 5 for p-cresol predominantly come from the gas-phase IR results of Arp et al [54] with one value coming from the gas phase IR spectrum of Jakobsen [55] observe a low wavenumber band assigned to hydrogen bonding; however, for p-cresol, the assigned value of 125 cm -1 is lower than expected for this vibration, and therefore an unlikely assignment for…”

Section: Phenolsmentioning

confidence: 99%

“…The values in Table 5 for p-cresol predominantly come from the gas-phase IR results of Arp et al [54] with one value coming from the gas phase IR spectrum of Jakobsen [55] while in the cases where values were not available, the liquid-phase IR and then Raman values were employed, with the preference in that order from the same work; a couple of the values are taken from the liquid phase…”

Section: Phenolsmentioning

confidence: 99%

“…Similar comments also apply to the D 29 and D 30 modes, which become more localized in- that work is significantly higher than the present calculated value, but again a low wavenumber band at 97 cm -1 is in excellent agreement with the calculated value, but had been assigned to hydrogen bonding. We have entered these low-wavenumber bands as D 20 in Table 5.The values in Table 5 for p-cresol predominantly come from the gas-phase IR results of Arp et al [54] with one value coming from the gas phase IR spectrum of Jakobsen [55] observe a low wavenumber band assigned to hydrogen bonding; however, for p-cresol, the assigned value of 125 cm -1 is lower than expected for this vibration, and therefore an unlikely assignment forInspection of the mass correlation diagram in Figure 11 leads to similar conclusions to be drawn as for the para-halotoluenes, with generally very good agreement between the experimental and "iso" …”

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confidence: 99%

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Consistent assignment of the vibrations of symmetric and asymmetric para-disubstituted benzene molecules

Andrejeva

Gardner

Tuttle

et al. 2016

Journal of Molecular Spectroscopy

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A note on versions:The version presented here may differ from the published version or from the version of record. If you wish to cite this item you are advised to consult the publisher's version. Please see the repository url above for details on accessing the published version and note that access may require a subscription.For more information, please contact eprints@nottingham.ac.uk *To whom correspondence should be addressed. Email: Tim.Wright@nottingham.ac.uk AbstractWe give a description of the phenyl-ring-localized vibrational modes of the ground states of the paradisubstituted benzene molecules including both symmetric and asymmetric cases. In line with others,we quickly conclude that the use of Wilson mode labels is misleading and ambiguous; we conclude the same regarding the related ones of Varsányi. Instead we label the modes consistently based upon the Mulliken (Herzberg) method for the modes of para-difluorobenzene (pDFB). Since we wish the labelling scheme to cover both symmetrically-and asymmetrically-substituted molecules, we apply the Mulliken labelling under C 2v symmetry. By studying the variation of the vibrational wavenumbers with mass of the substituent, we are able to identify the corresponding modes across a wide range of molecules and hence provide consistent assignments. Particularly interesting are pairs of vibrations that evolve from in-and out-of-phase motions in pDFB to more localized modes in asymmetric molecules. We consider the para isomers of the following: the symmetric dihalobenzenes, xylene, hydroquinone, the asymmetric dihalobenzenes, halotoluenes, halophenols and cresol.Keywords: Frequencies; Ground state; Substituted benzenes. 2 I. INTRODUCTIONBecause an understanding of the trends in the vibrational spectroscopy and dynamics of molecules is linked to being able to refer to the same vibrational motions (normal modes) across species, it is desirable to label these in as consistent a manner as possible. In this way, when referring to a labelled vibration in one molecule, one can be sure of talking about the same vibration in a different molecule.Since there are a whole range of substituted benzenes, it has been very common to refer to the phenylring-localized vibrations of any such molecule in terms of the vibrations of the parent benzene molecule via the Wilson labelling scheme [1]. In previous work on the monosubstituted benzenes it has been noted by our group [2] and others [3,4] that in fact the use of the Wilson labelling scheme is fraught with uncertainty owing to the large differences between the forms of the normal modes of benzene and those of the monosubstituted species; this difference occurs even for the substitution of H for D in monodeuterated benzene [2]. This has been recognized by many workers, perhaps most notably Varsányi [5], who attempted to bring consistency to the labelling by proposing Wilson-type labels for a whole range of substituted benzenes; unfortunately, however, this was hampered by incomplete data sets, and there was also inconsistency conce...

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Section: Phenolsmentioning

confidence: 60%

Section: Phenolsmentioning

confidence: 99%

Section: Phenolsmentioning

confidence: 99%

mentioning

confidence: 99%

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Consistent assignment of the vibrations of symmetric and asymmetric para-disubstituted benzene molecules

Andrejeva

Gardner

Tuttle

et al. 2016

Journal of Molecular Spectroscopy

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“…Proton transfer, electron transfer and hydrogen transfer are important processes in clusters of tyrosine. The electronic ground state of 4-methyphenol has been investigated by infrared 6,7 and Raman spectroscopy 5,8 , by stimulated emission of dip spectroscopy 9 , and by dispersed fluorescence spectroscopy 10 . In the present study the FT-IR, FTRaman and theoretical calculations of the wavenumbers of the title compound are reported.…”

Section: Introductionmentioning

confidence: 99%

Vibrational Spectroscopic Studies of 4-chloro-3-methylphenol

Ulahannan¹,

Renjith²,

Bhagysree³

et al. 2013

Orientjchem.

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The IR and Raman spectra of 4-chloro-3-methylphenol have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated using Gaussian09 software. Calculations were performed by HF and DFT levels using the standard 6-31G* basis. The calculated wavenumbers (DFT) agree well with the observed wavenumbers. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in the IR and Raman spectra of the title compound. The predicted infrared intensities, Raman activities and first hyperpolarizabilty are reported.

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A Raman difference spectroscopic investigation of ovalbumin and S‐ovalbumin

Kint

Tomimatsu

1979

Biopolymers

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SynopsisRaman spectra from 800 to 1850 cm-I of aqueous solutions of ovalbumin and its more heat-stable form, S-ovalbumin, are presented. A Raman difference spectrum (ovalbumin minus S-ovalbumin) shows differences in intensity in the amide I and I11 regions. These intensity differences lead us to postulate that the conversion of ovalbumin to S-ovalbumin involves a conformation change of a small part (-3-4%) of the protein from a-helix to antiparallel 0-sheet geometry. This small difference in the three-dimensional arrangement of the peptide chain may contribute to the large difference in the thermodynamic stability between ovalbumin and S-ovalbumin.

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The vibrational spectra of p-cresol

Cited by 61 publications

References 3 publications

Consistent assignment of the vibrations of symmetric and asymmetric para-disubstituted benzene molecules

Consistent assignment of the vibrations of symmetric and asymmetric para-disubstituted benzene molecules

Vibrational Spectroscopic Studies of 4-chloro-3-methylphenol

A Raman difference spectroscopic investigation of ovalbumin and S‐ovalbumin

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