Raman vapor spectrum and vibrational assignment for pyridine

Klots, T. D.

doi:10.1016/s1386-1425(98)00054-7

Cited by 83 publications

(82 citation statements)

References 23 publications

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“…We can confirm the assignment of Klots [49] The double-harmonic infrared intensities are in good agreement with the B3LYP/cc-pVTZ values [30] and in reasonable agreement with the experimental numbers. Even here, the C-H stretches differ, probably not only because of anharmonic contributions and Fermi resonances, but also because of the poor description of these modes by DFT.…”

Section: B Pyridinesupporting

confidence: 86%

“…Here, we primarily compare to the medium resolution Raman vapor data of Klots (Klots2) [49]: their assignments seem to be in line with most other experiments, although they differ from the most recent data obtained by Partal et al [50]. Comparing to these latter inelastic neutron scattering (INS) data, however, amounts to comparing apples and oranges, as the INS data are based on further refinement of a DFT computed harmonic force field by maximizing agreement between simulated and observed INS spectral.…”

Section: B Pyridinementioning

confidence: 99%

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Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

2003

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Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) and benzene are obtained using density functional theory (DFT) with the B97-1 exchange-correlation functional and a triple-zeta plus double polarization (TZ2P) basis set. Overall, the fundamental frequencies computed by second-order rovibrational perturbation theory are in excellent agreement with experiment. The resolution of the presently calculated anharmonic spectra is such that they represent an extremely useful tool for the assignment and interpretation of the experimental spectra, especially where resonances are involved.

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Section: B Pyridinesupporting

confidence: 86%

Section: B Pyridinementioning

confidence: 99%

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

2003

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“…This simple aromatic azabenzene has been extensively studied in the past with respect to both its vibrational [6][7][8] and electronic structure [9] by experimental [10][11][12][13][14] and computational [15][16][17][18] approaches. Moreover, low-lying Rydberg states have also been examined for this molecule [19,20].…”

Section: Introductionmentioning

confidence: 99%

Photoelectron and threshold photoelectron valence spectra of pyridine

et al. 2016

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Abstract.The pyridine molecule has been examined by the means of photoelectron and threshold photoelectron spectroscopies. Ionization energies were determined for both outer and inner valence orbitals and new adiabatic values were also resolved. Vibronic structure associated with several states was assigned mainly to be due to C-C stretches and ring bends. Additionally a Rydberg state converging to 7b2 state was ascribed. The data shown here are in a good agreement with previous results and brings some new insights into the electronic structure of this biologically and astrochemically relevant and important molecule.

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“…The vibrational frequencies were calculated by the SQMF procedure. [14,31,47] Table 5 presents only the SQMF vibrational frequencies of the optimized geometries with low energies. From pyridine adsorbed on silver and gold electrodes, respectively.…”

Section: Vibrational Raman Spectra Of Pyàau M Ag Nmentioning

confidence: 99%

“…Pyridine (Py), a widely used probe molecule, has been extensively studied by numerous spectroscopic methods, including infrared and Raman spectroscopy, in gas and liquid phases, [14,15] and on metallic clusters, [16,17] and metal interfaces. [18][19][20][21][22][23] Observed vibrational spectra revealed that the chemisorbed pyridine on coinage metal surfaces has an upright or slightly tilted configuration through the N-end bonding to metal atoms.…”

Section: Introductionmentioning

confidence: 99%

Binding Interactions and Raman Spectral Properties of Pyridine Interacting with Bimetallic Silver–Gold Clusters

Ren

Zhang

2006

ChemPhysChem

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The binding interactions between pyridine and bimetallic silver-gold clusters are investigated using density functional theory (DFT). The binding energies of pyridine-bimetallic cluster complexes indicate that the bonding depends strongly on the binding site (Au or Ag atom) and bonding molecular orbitals in a given configuration. The donation of the lone-pair electrons of the nitrogen of pyridine to an appropriate unoccupied orbital of each metal cluster plays an important role. The low-lying excited states and charge-transfer states of four stable complexes of interest are calculated on the basis of a time-dependent DFT method. In nonresonance Raman scattering processes, the influence of binding interactions on the relative Raman intensity of totally symmetric pyridine vibrational modes is discussed. These calculated relative Raman intensities are compared with observed surface-enhanced Raman spectra of pyridine adsorbed on silver-gold alloy surfaces.

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Raman vapor spectrum and vibrational assignment for pyridine

Cited by 83 publications

References 23 publications

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

Photoelectron and threshold photoelectron valence spectra of pyridine

Binding Interactions and Raman Spectral Properties of Pyridine Interacting with Bimetallic Silver–Gold Clusters

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