Ethylidyne Tricobalt Nonacarbonyl: Infrared, FT-Raman, and Inelastic Neutron Scattering Spectra

Stewart F Parker, Nicholas A Marsh, Laure M Camus, Michael K Whittlesey, Upali A Jayasooriya, Gordon J Kearley

Research output: Contribution to journalArticle

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Abstract

The complex ethylidyne tricobalt nonacarbonyl is used as a model compd. for ethylidyne chemisorbed on metal surfaces. In the present work, we have used the combination of IR, FT-Raman and inelastic neutron scattering spectroscopies to test and extend previous assignments. We have located the missing mode, the torsion about the Co3C-CH3 bond. This occurs at 208 cm-1 and is highly mixed with the Co3C-CH3 bending mode. DFT calcns. confirm that the frequency is a property of the mol. and is not imposed by solid-state effects. Accordingly, we would expect it to occur on a metal surface close to the frequency found in the complex. The FT-Raman spectra also show all of the carbonyl stretching modes for the first time and these are assigned by comparison to the DFT calcns. This also illustrates the maturity of the ab initio DFT methods in the prediction of INS spectra of compds. contg. heavy elements.
LanguageEnglish
Pages5797-5802
Number of pages6
JournalThe Journal of Physical Chemistry A
Volume106
Issue number24
StatusPublished - 2002

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Inelastic neutron scattering
Discrete Fourier transforms
inelastic scattering
neutron scattering
Infrared radiation
metal surfaces
Metals
heavy elements
Torsional stress
Stretching
torsion
Raman scattering
Spectroscopy
Raman spectra
solid state
predictions
spectroscopy

Keywords

  • ethylidyne tricobalt nonacarbonyl IR Raman inelastic neutron scattering structure
  • Bond length
  • Molecular structure
  • Bond angle
  • Vibrational spectra (DFT calcn. of
  • Vibrational frequency (assignment of IR
  • Bending vibration
  • Deuteration (effect of
  • Neutron scattering (inelastic
  • Molecular vibration
  • Isotope effect (deuterium
  • Stretching vibration
  • Raman spectra
  • IR absorption
  • FT-Raman
  • assignment of IR
  • deuterated ethylidyne tricobalt nonacarbonyl vibration DFT mol structure
  • and inelastic neutron scattering spectra of ethylidyne tricobalt nonacarbonyl and mixt. of its deuterated isotopomers)

Cite this

Parker, S. F., Marsh, N. A., Camus, L. M., Whittlesey, M. K., Jayasooriya, U. A., & Kearley, G. J. (2002). Ethylidyne Tricobalt Nonacarbonyl: Infrared, FT-Raman, and Inelastic Neutron Scattering Spectra.

Ethylidyne Tricobalt Nonacarbonyl: Infrared, FT-Raman, and Inelastic Neutron Scattering Spectra. / Parker, Stewart F; Marsh, Nicholas A; Camus, Laure M; Whittlesey, Michael K; Jayasooriya, Upali A; Kearley, Gordon J.

In: The Journal of Physical Chemistry A, Vol. 106, No. 24, 2002, p. 5797-5802.

Research output: Contribution to journalArticle

Parker, SF, Marsh, NA, Camus, LM, Whittlesey, MK, Jayasooriya, UA & Kearley, GJ 2002, 'Ethylidyne Tricobalt Nonacarbonyl: Infrared, FT-Raman, and Inelastic Neutron Scattering Spectra' The Journal of Physical Chemistry A, vol. 106, no. 24, pp. 5797-5802.
Parker, Stewart F ; Marsh, Nicholas A ; Camus, Laure M ; Whittlesey, Michael K ; Jayasooriya, Upali A ; Kearley, Gordon J. / Ethylidyne Tricobalt Nonacarbonyl: Infrared, FT-Raman, and Inelastic Neutron Scattering Spectra. In: The Journal of Physical Chemistry A. 2002 ; Vol. 106, No. 24. pp. 5797-5802
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AU - Whittlesey,Michael K

AU - Jayasooriya,Upali A

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N2 - The complex ethylidyne tricobalt nonacarbonyl is used as a model compd. for ethylidyne chemisorbed on metal surfaces. In the present work, we have used the combination of IR, FT-Raman and inelastic neutron scattering spectroscopies to test and extend previous assignments. We have located the missing mode, the torsion about the Co3C-CH3 bond. This occurs at 208 cm-1 and is highly mixed with the Co3C-CH3 bending mode. DFT calcns. confirm that the frequency is a property of the mol. and is not imposed by solid-state effects. Accordingly, we would expect it to occur on a metal surface close to the frequency found in the complex. The FT-Raman spectra also show all of the carbonyl stretching modes for the first time and these are assigned by comparison to the DFT calcns. This also illustrates the maturity of the ab initio DFT methods in the prediction of INS spectra of compds. contg. heavy elements.

AB - The complex ethylidyne tricobalt nonacarbonyl is used as a model compd. for ethylidyne chemisorbed on metal surfaces. In the present work, we have used the combination of IR, FT-Raman and inelastic neutron scattering spectroscopies to test and extend previous assignments. We have located the missing mode, the torsion about the Co3C-CH3 bond. This occurs at 208 cm-1 and is highly mixed with the Co3C-CH3 bending mode. DFT calcns. confirm that the frequency is a property of the mol. and is not imposed by solid-state effects. Accordingly, we would expect it to occur on a metal surface close to the frequency found in the complex. The FT-Raman spectra also show all of the carbonyl stretching modes for the first time and these are assigned by comparison to the DFT calcns. This also illustrates the maturity of the ab initio DFT methods in the prediction of INS spectra of compds. contg. heavy elements.

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