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.
| Original language | English |
|---|---|
| Pages (from-to) | 5797-5802 |
| Number of pages | 6 |
| Journal | The Journal of Physical Chemistry A |
| Volume | 106 |
| Issue number | 24 |
| Publication status | Published - 2002 |
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)