Iron, (1,3-butadiene)tricarbonyl-
- Formula: C7H6FeO3
- Molecular weight: 193.966
- IUPAC Standard InChI: InChI=1S/C4H6.3CO.Fe/c1-3-4-2;3*1-2;/h3-4H,1-2H2;;;;
- IUPAC Standard InChIKey: NBFCJULAAWWTBL-UHFFFAOYSA-N
- CAS Registry Number: 12078-32-9
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Iron, (η4-1,3-butadiene)tricarbonyl-; (1,3-Butadiene)tricarbonyl iron; Butadiene iron tricarbonyl; Butadiene tricarbonyl iron; Tricarbonyl(1,3-butadiene)iron; Tricarbonylbutadiene iron; (CH2=CHCH=CH2)(CO)3Fe; 1,3-Butadiene iron tricarbonyl; (η4-1,3-Butadiene)tricarbonyliron; NSC 58462; (η-1,3-butadiene)tricarbonyliron
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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:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 0.897639 | TDEq | Sharpe and Kebarle, 1993 | ΔGea(373 K)= -24.6 kcal/mol; ΔSea=-10.2 eu; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.0 | PE | Worley, Webb, et al., 1980 | LLK |
| 8.04 | PE | Dewar and Worley, 1969 | RDSH |
| 8.16 | PE | Green, Kelly, et al., 1982 | Vertical value; LBLHLM |
| 8.22 | PE | Worley, Webb, et al., 1980 | Vertical value; LLK |
| 8.16 | PE | Green, Powell, et al., 1976 | Vertical value; LLK |
| 8.23 | PE | Connor, Derrick, et al., 1974 | Vertical value; LLK |
De-protonation reactions
C7H5FeO3- + =
By formula: C7H5FeO3- + H+ = C7H6FeO3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 340.0 ± 5.0 | kcal/mol | IMRB | Wang and Squires, 1987 | gas phase; Butadiene-Fe(CO)3 deprotonated by PhO-, not by N3-; B |
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.
Sharpe and Kebarle, 1993
Sharpe, P.; Kebarle, P.,
Electron Affinities, Enthalpy, and Entropy of Electron Attachment of Several eta-4-(Olefin)Fe(CO)3 Complexes and Electron-Transfer Kinetics,
J. Am. Chem. Soc., 1993, 115, 2, 782, https://doi.org/10.1021/ja00055a059
. [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]
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]
Green, Kelly, et al., 1982
Green, J.C.; Kelly, M.R.; Grebenik, P.D.; Briant, C.E.; McEvoy, N.A.; Mingos, D.M.P.,
UV photoelectron spectral and theoretical studies on tris(butadiene)-molybdenum and -tungsten,
J. Organomet. Chem., 1982, 228, 239. [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]
Connor, Derrick, et al., 1974
Connor, J.A.; Derrick, L.M.R.; Hall, M.B.; Hillier, I.H.; Guest, M.F.; Higginson, B.R.; Lloyd, D.R.,
The electronic structure of transition metal complexes containing organic ligands 1. Low and high energy photoelectron spectra and ab initio SCF MO calculations of iron tricarbonyl butadiene,
Mol. Phys., 1974, 28, 1193. [all data]
Wang and Squires, 1987
Wang, D.N.; Squires, R.R.,
Gas Phase Ion Chemistry of Two Isomeric (C4H6)Fe(CO)3 Complexes,
Organomet., 1987, 6, 5, 905, https://doi.org/10.1021/om00148a001
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity ΔrG° Free energy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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