Iron, tricarbonyl(η4-1,3-cyclobutadiene)-
- Formula: C7H4FeO3
- Molecular weight: 191.950
- IUPAC Standard InChI: InChI=1S/C4H4.3CO.Fe/c1-2-4-3-1;3*1-2;/h1-4H;;;;
- IUPAC Standard InChIKey: PHCIVYPTULNGTJ-UHFFFAOYSA-N
- CAS Registry Number: 12078-17-0
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Iron, tricarbonyl(1,3-cyclobutadiene)-; (Cyclobutadiene)(tricarbonyl)iron; Iron tricarbonyl cyclobutadiene
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Gas phase ion energetics data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.65 ± 0.02 | PE | Hall, Hillier, et al., 1975 | LLK |
| 8.04 | PE | Dewar and Worley, 1969 | RDSH |
| 8.17 | PE | Gleiter, Hyla-Kryspin, et al., 1992 | Vertical value; LL |
| 8.15 | PE | Worley, Webb, et al., 1980 | Vertical value; LLK |
| 8.1 | PE | Ulman, Andersen, et al., 1978 | Vertical value; LLK |
References
Go To: Top, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hall, Hillier, et al., 1975
Hall, M.B.; Hillier, I.H.; Connor, J.A.; Guest, M.F.; Lloyd, D.R.,
The electronic structure of transition metal complexes containing organic ligands III. Low energy photoelectron spectra ab initio SCF MO calculations of iron tricarbonyl cyclobutadiene,
Mol. Phys., 1975, 30, 839. [all data]
Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D.,
Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation,
J. Chem. Phys., 1969, 50, 654. [all data]
Gleiter, Hyla-Kryspin, et al., 1992
Gleiter, R.; Hyla-Kryspin, I.; Binger, P.; Regitz, M.,
Electronic structure of 2,4-di-tert-butyl-η<4>-1,3-diphosphacyclobutadiene complexes with Fe(CO)3 and .eta<5>-C5H5Co. Photoelectron spectra and molecular orbital calculations,
Organometallics, 1992, 11, 177. [all data]
Worley, Webb, et al., 1980
Worley, S.D.; Webb, T.R.; Gibson, D.H.; Ong, T.-S.,
The photoelectron spectra of some iron tricarbonyl complexes of 4π-electron donor ligands,
J. Electron Spectrosc. Relat. Phenom., 1980, 18, 189. [all data]
Ulman, Andersen, et al., 1978
Ulman, J.A.; Andersen, E.L.; Fehlner, T.P.,
Characterization of ferraboranes by ultraviolet photoelectron spectroscopy,
J. Am. Chem. Soc., 1978, 100, 456. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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