Excited vibrational states of benzene: High resolution FTIR spectra and analysis of some out-of-plane vibrational fundamentals of C6H5D

Snels, Marcel; Beil, Andreas; Hollenstein, H.; Qüack, Martin

doi:10.1016/s0301-0104(97)00239-5

Cited by 21 publications

(30 citation statements)

References 48 publications

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“…[80] In assigning the symmetry species of the C 2v point group, we follow here the axis convention in which the z-axis goes through the N atom corresponding to the a axis, the y-axis lies perpendicular to z in the plane of the molecule, corresponding to the b axis, and the x-axis (c axis) intersects the center of gravity perpendicular to the ring plane spanned by the z-and y-axes (Figure 1). The rovibrational analyses are carried out with the A-reduced Watson Hamiltonian in the III r representation which requires relabelling of the axes [68] (x' = a, y' = -b, z' = c). All modes except the A 2 modes are infrared active.…”

Section: Rovibrational Spectra Of Pyridinementioning

confidence: 99%

“…[28] ic numbering to the Wilson notation [80,114] which is derived from the symmetric C 6 H 6 D 6h case. By lowering the symmetry the C 6 H 6 modes split into non-degenerate modes labeled as a and b in isotopomers like C 6 H 5 D. [68] Pyridine has one atom and three vibrational degrees of freedom less than benzene. Table 2 contains also the correlation with the modes of C 6 H 5 D isonucleonic and almost isobaric with pyridine.…”

Section: Rovibrational Spectra Of Pyridinementioning

confidence: 99%

“…The symmetry species for the normal modes of benzene and pyridine according to Wilson's notation. [68,80,92,114,115,128] For the axis notation see Figure 1. The T x,y,z are the translations along the x,y,z axes and R x,y,z are the rotations around the x,y,z axes. )…”

Section: The N 18a Modementioning

confidence: 99%

“…Currently only few aromatic systems have been the subject of high resolution Fourier transform infrared spectroscopic studies. We mention here the benzene molecule [65][66][67] and its isotopomers [68][69][70] and heterocyclic systems, [71][72][73] in particular pyrimidine. [74] In addition, high resolution diode laser spectroscopy was carried out on fluoro- [75] and chlorobenzene [76] and there have been studies by isotope selective spectroscopy.…”

mentioning

confidence: 99%

“…For the rotational analyses relabeling is sometimes necessary. [68] www.chemphyschem.org , corresponding to the first generation of highly resolving Fourier transform spectrometers, the Bomem DA 002 series. As one can see, a line by line assignment is quite impossible.…”

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confidence: 99%

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High Resolution Rovibrational Spectroscopy of Chiral and Aromatic Compounds

Albert

Qüack

2007

ChemPhysChem

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The analysis of selected rovibrationally resolved infrared spectra of some relatively heavy and large polyatomic molecules is reviewed. A short historical summary of the development of high resolution interferometric Fourier transform infrared (FTIR) spectrometers is given and the possibilities of the currently most highly resolving FTIR spectrometer, which is commercially available in the Bruker IFS 125 series, are discussed. The computational tools necessary to analyse FTIR spectra are described briefly. As examples of rovibrational analysis the spectra of three selected molecules CHCl(2)F, CDBrClF, and pyridine (C(5)H(5)N) are discussed. The spectrum of CHCl(2)F, a fluorochlorohydrocarbon, is of interest for a better understanding of the chemistry of the Earth's atmosphere. CDBrClF is a chiral molecule and therefore the analysis of its rovibrational spectra provides the basis for carrying out further experiments towards the detection of molecular parity violation. The analysis of the pyridine FTIR spectra illustrates the potential of the new generation of FTIR spectrometers in the study of spectra and rovibrational dynamics of aromatic systems and molecules of potential biological interest.

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Section: Rovibrational Spectra Of Pyridinementioning

confidence: 99%

Section: Rovibrational Spectra Of Pyridinementioning

confidence: 99%

Section: The N 18a Modementioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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High Resolution Rovibrational Spectroscopy of Chiral and Aromatic Compounds

Albert

Qüack

2007

ChemPhysChem

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High‐Resolution Fourier Transform Infrared Spectroscopy

Albert

Qüack

2011

Handbook of High‐resolution Spectroscopy

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Recent developments and applications of high‐resolution Fourier transform spectroscopy are reviewed. A short historical summary of the development of high‐resolution interferometric Fourier transform infrared (FTIR) spectrometers is given and the possibilities of the currently most highly resolving FTIR spectrometers, including a current prototype built for the Zürich group at the Swiss Light Source SLS as a synchrotron light source, are discussed. A short description of the principles of FTIR spectroscopy is given and the resolution of current spectrometers is illustrated by FTIR spectra of CO, CO 2 OCS, N 2 O, CS 2 , and CH 4 and its isotopomers. The computational tools necessary to analyze FTIR spectra are described briefly. As examples of rovibrational analysis of more complex spectra, selected molecules CHCl 2 F, CDBrClF, pyridine (C 6 H 5 N) and pyrimidine (C 4 H 4 N 2 ), and naphthalene (C 10 H 8 ) are discussed. The spectrum of CHCl 2 F, a fluorochlorocarbon, is of interest for a better understanding of the chemistry of the Earth's atmosphere. It also possesses an isotopically chiral isotopomer CH 35 Cl 37 ClF analyzed in natural abundance. CDBrClF is a chiral molecule and therefore the analysis of its rovibrational spectra provides the basis for carrying out further experiments toward the detection of molecular parity violation. The analyses of the pyridine, pyrimidine, and naphthalene FTIR spectra illustrate the potential of the new generation of FTIR spectrometers in the study of spectra and rovibrational dynamics of aromatic systems and molecules of potential biological interest. In particular, naphthalene is a prototype molecule useful in gaining an understanding of the unidentified infrared bands (UIBs) detected in several interstellar objects.

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Mass and Isotope‐Selective Infrared Spectroscopy

Hippler¹,

Miloglyadov²,

Qüack³

et al. 2011

Handbook of High‐resolution Spectroscopy

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Recent advances in laser spectroscopic techniques make it possible to obtain mass‐ and isotope‐selective infrared spectra of gas‐phase species at high resolution and reduced hot‐band spectral congestion. In these techniques, infrared excitation is coupled with ultraviolet multiphoton ionization and detection of the resulting ions in a mass spectrometer, which allows the separation of contributions of different isotopomers and, more generally, species of different mass in a mixture. In combination with jet cooling techniques, spectra are obtained for very cold molecules. These spectra can then be analyzed to extract information on dynamical processes such as intramolecular vibrational redistribution or tunneling and rearrangement processes, and on how intramolecular dynamics is influenced by vibrational excitation and isotope effects. In this review, we introduce isotope‐selective infrared spectroscopic techniques and present some selected applications on isotope effects and intramolecular dynamics of vibrationally excited chloroform, aniline, and benzene obtained by isotope‐selective infrared spectroscopy.

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Excited vibrational states of benzene: High resolution FTIR spectra and analysis of some out-of-plane vibrational fundamentals of C6H5D

Cited by 21 publications

References 48 publications

High Resolution Rovibrational Spectroscopy of Chiral and Aromatic Compounds

High Resolution Rovibrational Spectroscopy of Chiral and Aromatic Compounds

High‐Resolution Fourier Transform Infrared Spectroscopy

Mass and Isotope‐Selective Infrared Spectroscopy

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