The vibrational spectra of mono and para disubstituted halogenobenzenes

Gates, Peter N.; Radcliffe, K.; Steele, D.

doi:10.1016/0584-8539(69)80001-2

Cited by 19 publications

(10 citation statements)

References 16 publications

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“…The first difference applies to the frequency of the v&,) mode of Q. Specifically, we find an intense Raman band at 793 cm-' and not at 780 cm-' as reported by Gates et al (6). We find it to be the strongest band in the spectrum and almost unshifted from liquid to vapor phase.…”

Section: Resultssupporting

confidence: 76%

“…There have been several reasonably recent studies of the p-dihalogenobenzenes (Z-6), and at least one study which included some perdeuterated compounds (6). In most of these, the Raman spectra were obtained from solution and liquid phases and they are not, therefore, necessarily appropriate to a study of the vapor-phase electronic spectrum or direct comparison with vapor-phase infrared frequencies.…”

Section: Introductionmentioning

confidence: 99%

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The vapor-phase infrared and Raman spectra of p-difluorobenzene (h4) and (d4)

Zimmerman

Dunn

1985

Journal of Molecular Spectroscopy

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This new study of the vapor-phase infrared and Raman spectra of pdifluorobenzene (h,) and ( 4) includes assignments from the high-resolution electronic spectrum, from fluorescence spectra, and one assignment from the two photon electronic spectrum. A new set of frequencies and assignments has been made for the fundamentals of this important intermediate-sized molecule. The most important changes concern the assignments previously made for the lowfrequency a, mode (us), two members of the &, class (ui9 and YH)), and one very important change for the lowest frequency fundamental of the baU (out-of-plane) class (va), which has been observed directly in the far infrared. The results are all corroborated by the assignments of the perdeuterated analog where changes in previous assignments of Fermi resonance pairs have also been made. Some interesting differences between the Raman spectra of the vapor and the liquid perproto compounds have not been adequately explained in this study. 8 1985 Academic PRS. Inc.

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Section: Resultssupporting

confidence: 76%

Section: Introductionmentioning

confidence: 99%

The vapor-phase infrared and Raman spectra of p-difluorobenzene (h4) and (d4)

Zimmerman

Dunn

1985

Journal of Molecular Spectroscopy

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“…Later, Stojiljkovic and Whiffen (5), in a study of a series of p-dihalogen benzenes, decided that a "more plausible assignment" for the 842-cm-' band (854 cm-' in their study) is 2~,(&) in resonance with the vS(a,)858-cm-' fundamental. Gates et al (8) asserted that this assignment is supported by the Teller-Redlich product rule analysis of the pDFB-h,, and -d4 data. ZD (10), however, reassigned the 842-cm-' band to 2v,(a,) which yields product rule agreement and is also consistent with the analysis of the prominent vapor phase sequences involving vg.…”

Section: Out-of-plane Vibrations Are Indicated By a Bar Over The Vibrmentioning

confidence: 92%

“…(20)) and Gates (Table III and Ref. (8)). As expected, there is considerable similarity between the low temperature fluorescence and the vapor phase Raman spectra, as both are dominated by a, fundamentals.…”

Section: Pdfb-d4 Fluorescencementioning

confidence: 99%

Analysis of the low temperature fluorescence and phosphorescence spectra of p-difluorobenzene

Childs

Dunn

Francis

1983

Journal of Molecular Spectroscopy

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The low temperature fluorescence spectra (4.2 K) of solid solutions of pditluorobenzene-h., (pDFB-h.,) and-& have been recorded and analyzed. The absence of fluorescence from vibrationally excited states at 4.2 K eliminates the sequence and "hot band" structure which complicate the analysis of the vapor fluorescence spectrum. On the basis of a comparison of our vibrational analysis with those published for the vapor phase fluorescence, several incorrect assignments in the latter have been identified. The high resolution and lack of spectral congestion obtained in the low temperature matrix isolated fluorescence spectra also allowed additional vibrational assignments to be made. These results are of added importance because of the extensive use. which has been made of pDFR for radiationless relaxation studies in the vapor phase. The phosphorescence spectrum of crystalline pDFB-h, was observed with sufficient intensity to locate the electronic origin to make several vibrational assignments. Additionally, the zero-field splitting of the first triplet excited state was measured by optically detected magnetic resonance techniques.

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“…However, the band observed at 1633 cm y1 is also much more intense than we predict for this fundaw x mental. The old assignment of Gates et al 37 for …”

Section: Vibrational Fundamentals Of P-difluorobenzenementioning

confidence: 97%

Scaled quantum mechanical study of vibrational force field for p-difluorobenzene and p-fluorotoluene

Jarzęcki

Davidson

Quan

et al. 1999

Int. J. Quant. Chem.

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ABSTRACT:The ground-state geometries, scaled quantum mechanical SQM quadratic force field, and infrared and Raman intensities of p-difluorobenzene and p-fluorotoluene have been determined from density functional theory, using the B3-LYP hybrid functional and the 6-31G U basis set. Based on these calculations, one b mode of 2 u p-difluorobenzene is reassigned. Possible reassignments of a few other, less certain, experimental bands are proposed.

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The vibrational spectra of mono and para disubstituted halogenobenzenes

Cited by 19 publications

References 16 publications

The vapor-phase infrared and Raman spectra of p-difluorobenzene (h4) and (d4)

The vapor-phase infrared and Raman spectra of p-difluorobenzene (h4) and (d4)

Analysis of the low temperature fluorescence and phosphorescence spectra of p-difluorobenzene

Scaled quantum mechanical study of vibrational force field for p-difluorobenzene and p-fluorotoluene

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