Vibrational analysis of the inelastic neutron scattering spectrum of pyridine

Partal, F.; Fernández-Gómez, Manuel; González, Juan Jesús López; Navarro, Amparo; Kearley, Gordon J.

doi:10.1016/s0301-0104(00)00233-0

Cited by 15 publications

(14 citation statements)

References 32 publications

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“…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.…”

supporting

confidence: 70%

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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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supporting

confidence: 70%

“…The inelastic neutron scattering data [50,51,56,60,61] are clearly inferior to the other experimental datasets. This is hardly surprising as this method relies on fitting and scaling a harmonic force field which is obtained from DFT in small split-valence basis sets.…”

Section: E Pyrazinementioning

confidence: 65%

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

2003

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“…For solid pyridine a clearly resolvable doublet is seen about 400 cm -1 , with the 382 cm -1 band attributed to the 16b mode of pyridine and the band at 408 cm -1 attributed to the 16a mode. 38,40 In pyridinium chloride two features are just resolvable at 359 and 371 cm -1 . These two features are thought to also be the out of plane skeletal bending modes 16b and 16a but shifted to lower frequency on formation of the pyridinium ion.…”

Section: Resultsmentioning

confidence: 99%

“…The substantial increase in scattering intensity observed for the difference spectrum (Figure 6b) with respect to the background (Figure 6a) reflects the amount of adsorbent retained by the sample. With respect to the measured surface area (1513 m 2 g -1 ), and assuming that an adsorbed pyridine molecule has a 38 Figure 6 compares the chemisorbed pyridine spectrum (Figure 6b) with that of solid pyridine (Figure 6c), recorded in a separate experiment. Overall, there is very little difference in terms of relative intensities of the bands and their frequency positions.…”

Section: Resultsmentioning

confidence: 99%

Characterization of Activated Carbon Using X-ray Photoelectron Spectroscopy and Inelastic Neutron Scattering Spectroscopy

et al. 2002

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The surface chemistry of a commercial activated carbon (Sutcliffe DCL 230), which is representative of carbons used as support materials in finely divided metal catalysts, has been characterized by a combination of traditional methods (surface area, porosity, Boehm titration, adsorption studies) supplemented by X-ray photoelectron spectroscopy (XPS) and inelastic neutron scattering (INS) spectroscopy. pH measurements show the carbon to be highly acidic, with Boehm titration and XPS suggesting a high proportion of carboxylic and lactonic surface groups. Adsorption of phenylacetylene and benzonitrile was followed by UV-vis spectroscopy to determine the affinity of the carbon for substituted aromatics. INS was carried out on the as-received material and also after the adsorption of pyridine on the carbon surface, which was used as a probe of surface acidity. Pyridine chemisorption yielded an excellent INS spectrum, which closely matched solid pyridine, indicating a relatively weak interaction between the carbon and the pyridine. The INS spectrum also confirmed that the number of acid sites capable of protonating pyridine was below an upper limit of 5.6 × 10 19 (g of carbon) -1 . Collectively, this work emphasizes the amphoteric nature of the carbon studied, albeit with a strong acid bias, and indicates that bulk acidity is a poor description of the carbon's chemisorption characteristics.

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“…The proposed band allocation to the normal mode motions is based on the density functional theory calculations performed for these molecules [23] and the Raman spectra of compounds that contain similar molecular fragments [10,[24][25][26][27][28][29][30][31][32].…”

Section: Resultsmentioning

confidence: 99%

Exploring the Isomer Dependent SERS Spectra of (diphenylphosphoryl)(pyridin-2, -3, and -4-yl)methanol Adsorbed on Gold Nanocolloids

Pięta

Proniewicz

Boduszek

et al. 2014

Journal of Spectroscopy

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The surface-enhanced Raman scattering (SERS) spectra of three aminophosphonate derivatives of pyridine: (diphenylphosphoryl)(pyridin-2-yl)methanol (α-Pyr), (diphenylphosphoryl)(pyridin-3-yl)methanol (β-Pyr), and (diphenylphosphoryl)(pyridin-4-yl)methanol (γ-Pyr) were measured after immobilization onto colloidal gold surface. Changes in the wavenumber, broadness, and enhancement between the corresponding Raman and SERS bands allowed to deduce orientation of theα-,β-, andγ-isomers (α-,β-, andγ-refer to the position of the substituent relative to the ring nitrogen atom) of aminophosphonate derivatives of pyridine on the gold surface. Briefly, it was demonstrated that theα-Pyr andβ-Pyr show the same mode of adsorption, whereas the adsorption process of theγ-Pyr isomer differs in this regard that pyridine assists in the interaction with the gold surface.

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Vibrational analysis of the inelastic neutron scattering spectrum of pyridine

Cited by 15 publications

References 32 publications

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

Characterization of Activated Carbon Using X-ray Photoelectron Spectroscopy and Inelastic Neutron Scattering Spectroscopy

Exploring the Isomer Dependent SERS Spectra of (diphenylphosphoryl)(pyridin-2, -3, and -4-yl)methanol Adsorbed on Gold Nanocolloids

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