Assignment of the Vibrational Spectra of Diiron Nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub>
Diiron nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub>, was discovered in 1905 and was the third metal carbonyl to be found. It was the first to be synthesized by a photochemical route. This is a challenging material to study: it is insoluble in virtually all solvents and decomp...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-04-01
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| Series: | Physchem |
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| Online Access: | https://www.mdpi.com/2673-7167/2/2/8 |
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| author | Stewart F. Parker |
| author_facet | Stewart F. Parker |
| author_sort | Stewart F. Parker |
| collection | DOAJ |
| description | Diiron nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub>, was discovered in 1905 and was the third metal carbonyl to be found. It was the first to be synthesized by a photochemical route. This is a challenging material to study: it is insoluble in virtually all solvents and decomposes at 373 K before melting. This means that only solid-state spectroscopic data are available. New infrared, Raman and inelastic neutron scattering (INS) spectra have been measured and used to generate a complete assignment of the vibrational spectra of Fe<sub>2</sub>(CO)<sub>9</sub>. Density functional theory (DFT) calculations are used to support the assignments; however, for this material, they are much less useful than expected, although the calculated intensities provide crucial information. |
| first_indexed | 2024-03-09T22:43:09Z |
| format | Article |
| id | doaj.art-02dac2f155c24eaa8c7f72cd2d3b8728 |
| institution | Directory Open Access Journal |
| issn | 2673-7167 |
| language | English |
| last_indexed | 2024-03-09T22:43:09Z |
| publishDate | 2022-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Physchem |
| spelling | doaj.art-02dac2f155c24eaa8c7f72cd2d3b87282023-11-23T18:33:33ZengMDPI AGPhyschem2673-71672022-04-012210811510.3390/physchem2020008Assignment of the Vibrational Spectra of Diiron Nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub>Stewart F. Parker0ISIS Neutron and Muon Facility, STFC Rutherford Appleton Laboratory, Chilton OX11 0QX, UKDiiron nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub>, was discovered in 1905 and was the third metal carbonyl to be found. It was the first to be synthesized by a photochemical route. This is a challenging material to study: it is insoluble in virtually all solvents and decomposes at 373 K before melting. This means that only solid-state spectroscopic data are available. New infrared, Raman and inelastic neutron scattering (INS) spectra have been measured and used to generate a complete assignment of the vibrational spectra of Fe<sub>2</sub>(CO)<sub>9</sub>. Density functional theory (DFT) calculations are used to support the assignments; however, for this material, they are much less useful than expected, although the calculated intensities provide crucial information.https://www.mdpi.com/2673-7167/2/2/8diiron nonacarbonylinelastic neutron scattering spectroscopyinfrared spectroscopyRaman spectroscopydensity functional theory |
| spellingShingle | Stewart F. Parker Assignment of the Vibrational Spectra of Diiron Nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub> Physchem diiron nonacarbonyl inelastic neutron scattering spectroscopy infrared spectroscopy Raman spectroscopy density functional theory |
| title | Assignment of the Vibrational Spectra of Diiron Nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub> |
| title_full | Assignment of the Vibrational Spectra of Diiron Nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub> |
| title_fullStr | Assignment of the Vibrational Spectra of Diiron Nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub> |
| title_full_unstemmed | Assignment of the Vibrational Spectra of Diiron Nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub> |
| title_short | Assignment of the Vibrational Spectra of Diiron Nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub> |
| title_sort | assignment of the vibrational spectra of diiron nonacarbonyl fe sub 2 sub co sub 9 sub |
| topic | diiron nonacarbonyl inelastic neutron scattering spectroscopy infrared spectroscopy Raman spectroscopy density functional theory |
| url | https://www.mdpi.com/2673-7167/2/2/8 |
| work_keys_str_mv | AT stewartfparker assignmentofthevibrationalspectraofdiironnonacarbonylfesub2subcosub9sub |