Iron, tricarbonyl[(1,2,3,4-η4)-1,3,5,7-cyclooctatetraene]-
- Formula: C11H8FeO3
- Molecular weight: 244.024
- IUPAC Standard InChI: InChI=1S/C8H8.3CO.Fe/c1-2-4-6-8-7-5-3-1;3*1-2;/h1-8H;;;;
- IUPAC Standard InChIKey: XAOCYVWRKJTXOL-UHFFFAOYSA-N
- CAS Registry Number: 12093-05-9
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Cyclooctatetraeneiron tricarbonyl; Iron, tricarbonyl[(1,2,3,4-η)-1,3,5,7-cyclooctatetraene]-; Iron, tricarbonyl(1,3,5,7-cyclooctatetraene)-; Cyclooctatetraenetricarbonyliron; Tricarbonyl (1,3,5,7-cyclooctatetraene)iron; Tricarbonyl(cyclooctatetraene)iron
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Phase change 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:
AC - William E. Acree, Jr., James S. Chickos
MS - José A. Martinho Simões
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔsubH° | 87.0 ± 4.0 | kJ/mol | N/A | Pilcher and Skinner, 1983 | See also Connor, Demain, et al., 1979.; AC |
| ΔsubH° | 87.0 ± 4.0 | kJ/mol | TD-HFC | Connor, Demain, et al., 1979, 2 | MS |
Gas phase ion energetics data
Go To: Top, Phase change data, References, Notes
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
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.80 ± 0.10 | EI | Opitz, Bruch, et al., 1994 | LL |
| 7.3 | PE | Bohm and Gleiter, 1980 | LLK |
| 7.80 | PE | Bohm and Gleiter, 1980 | Vertical value; LLK |
| 7.84 | PE | Green, Powell, et al., 1976 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H6Fe+ | 11.54 ± 0.15 | 3CO+C2H2 | EI | Opitz, Bruch, et al., 1994 | LL |
| C8H8Fe+ | 9.90 ± 0.20 | 3CO | EI | Opitz, Bruch, et al., 1994 | LL |
| C9H8FeO+ | 8.53 ± 0.15 | 2CO | EI | Opitz, Bruch, et al., 1994 | LL |
| C10H8FeO2+ | 7.59 ± 0.20 | CO | EI | Opitz, Bruch, et al., 1994 | LL |
| Fe+ | 13.55 ± 0.15 | 3CO+C8H8 | EI | Opitz, Bruch, et al., 1994 | LL |
References
Go To: Top, Phase change data, 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.
Pilcher and Skinner, 1983
Pilcher, G.; Skinner, H.A.,
Thermochemistry of organometallic compounds, 1983, 43-90, https://doi.org/10.1002/9780470771686.ch2
. [all data]
Connor, Demain, et al., 1979
Connor, Joseph A.; Demain, Christopher P.; Skinner, Henry A.; Zafarani-Moattar, Mohammad T.,
Thermochemistry of η3-Allyltricarbonyliodoiron, Tricarbonyl (η4-cyclooctatetraene)iron and Tetracarbonyldiiodoiron. The Enthalpy Contributions of Allyliron and Cyclooctatetraene-iron Bonds,
Journal of Organometallic Chemistry, 1979, 170, 1, 117-130, https://doi.org/10.1016/S0022-328X(00)83195-2
. [all data]
Connor, Demain, et al., 1979, 2
Connor, J.A.; Demain, C.P.; Skinner, H.A.; Zafarani-Moattar, M.T.,
J. Orgnometal. Chem., 1979, 170, 117. [all data]
Opitz, Bruch, et al., 1994
Opitz, J.; Bruch, D.; VonBunau, G.,
Multiphoton excitation of tricarbonyl-cyclooctatetraene-iron. Wavelength-dependent competition between ionization and dissociation,
Int. J. Mass Spectrom. Ion Processes, 1994, 135, 181. [all data]
Bohm and Gleiter, 1980
Bohm, M.C.; Gleiter, R.,
The electronic structure and the He(I) photoelectron spectrum of tricarbonylcyclooctatetraene-iron,
Z. Naturforsch. B:, 1980, 35, 1028. [all data]
Green, Powell, et al., 1976
Green, J.C.; Powell, P.; Van Tilborg, J.,
He(I) photoelectron spectra of tricarbonyl-iron and -ruthenium complexes of cyclic dienes, and of tricarbonylcycloheptatriene- and tricarbonylcyclooctatetraene-iron,
J. Chem. Soc. Dalton Trans., 1976, 1974. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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