Ferrocene

Formula: C₁₀H₁₀Fe
Molecular weight: 186.031
IUPAC Standard InChI: InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;
IUPAC Standard InChIKey: DFRHTHSZMBROSH-UHFFFAOYSA-N
CAS Registry Number: 102-54-5
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Species with the same structure:
- Ferrocene
Other names: Bis(η-cyclopentadienyl) iron; Bis(cyclopentadienyl)iron; Di(π-cyclopentadienyl)iron; Di-2,4-cyclopentadien-1-yliron; Dicyclopentadienyl iron; Ferrotsen; Iron dicyclopentadienyl; Iron, bis(η5-2,4-cyclopentadien-1-yl)-; Iron, bis(η5-cyclopentadienyl); Iron bis(cyclopentadienide); NSC 2033; Catane
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Gas phase ion energetics data

Go To: Top, References, Notes

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
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

View reactions leading to C₁₀H₁₀Fe⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	6.71 ± 0.08	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	863.6	kJ/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	841.3	kJ/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
6.82	EQ	Ryan, Eyler, et al., 1992	T = 350K; LL
6.61 ± 0.08	PI	Barfuss, Emrich, et al., 1990	LL
6.9 ± 0.2	EI	Barfuss, Grade, et al., 1987	LBLHLM
6.6	PE	Gleiter, Bohm, et al., 1984	LBLHLM
6.747 ± 0.009	PI	Bar, Heinis, et al., 1982	LBLHLM
6.9 ± 0.1	EI	Begun and Compton, 1973	LLK
6.72	PE	Rabalais, Werme, et al., 1972	LLK
6.75 ± 0.25	EI	Flesch, Junk, et al., 1972	LLK
6.78 ± 0.05	PI	Adamchuk, Dmitriev, et al., 1972	LLK
6.9 ± 0.1	EI	Puttemans and Hanson, 1971	LLK
7.2 ± 0.1	EI	Muller and D'Or, 1967	RDSH
6.97	CTS	Huttner and Fischer, 1967	RDSH
6.99	EI	Foffani, Pignataro, et al., 1967	RDSH
6.9	PE	Gleiter, Bohm, et al., 1984	Vertical value; LBLHLM
6.86	PE	Cauletti, Green, et al., 1980	Vertical value; LLK
6.90	PE	Symon and Waddington, 1975	Vertical value; LLK
6.88	PE	Evans, Green, et al., 1974	Vertical value; LLK
6.88	PE	Evans, Green, et al., 1972	Vertical value; LLK
7.10	PE	Puttemans and Hanson, 1971	Vertical value; LLK
~7.0	PE	Evans, Orchard, et al., 1971	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₃H₃Fe⁺	17.5 ± 0.3	?	PI	Barfuss, Emrich, et al., 1990	LL
C₃H₃Fe⁺	18.06 ± 0.10	?	EI	Flesch, Junk, et al., 1972	LLK
C₃H₃Fe⁺	17.8 ± 0.2	?	EI	Puttemans and Hanson, 1971	LLK
C₃H₃Fe⁺	18.9 ± 0.1	?	EI	Muller and D'Or, 1967	RDSH
C₅H₅Fe⁺	13.3 ± 0.1	C₅H₅	PI	Barfuss, Emrich, et al., 1990	LL
C₅H₅Fe⁺	12.7 ± 0.3	C₅H₅	EI	Barfuss, Grade, et al., 1987	LBLHLM
C₅H₅Fe⁺	13.162 ± 0.035	C₅H₅	PI	Bar, Heinis, et al., 1982	LBLHLM
C₅H₅Fe⁺	13.9 ± 0.2	C₅H₅	EI	Begun and Compton, 1973	LLK
C₅H₅Fe⁺	12.95 ± 0.15	C₅H₅	EI	Puttemans and Hanson, 1971	LLK
C₅H₅Fe⁺	13. ± 1.	?	EI	Pignataro and Lossing, 1967	RDSH
C₅H₅Fe⁺	13.8 ± 0.1	?	EI	Muller and D'Or, 1967	RDSH
C₈H₈Fe⁺	13.2 ± 0.1	C₂H₂	PI	Barfuss, Emrich, et al., 1990	LL
C₈H₈Fe⁺	13.3 ± 0.1	?	EI	Muller and D'Or, 1967	RDSH
C₁₀H₁₀⁺	13.5 ± 0.1	Fe	PI	Barfuss, Emrich, et al., 1990	LL
C₁₀H₁₀⁺	13.96 ± 0.10	Fe	EI	Flesch, Junk, et al., 1972	LLK
Fe⁺	14.3 ± 0.2	2C₅H₅	PI	Barfuss, Emrich, et al., 1990	LL
Fe⁺	14.7 ± 0.3	2C₅H₅	EI	Barfuss, Grade, et al., 1987	LBLHLM
Fe⁺	13.506 ± 0.037	2C₅H₅	PI	Bar, Heinis, et al., 1982	LBLHLM
Fe⁺	12.0 ± 1.5	2C₅H₅	EI	Begun and Compton, 1973	LLK
Fe⁺	14.00 ± 0.25	2C₅H₅	EI	Flesch, Junk, et al., 1972	LLK
Fe⁺	14.10 ± 0.15	2C₅H₅	EI	Puttemans and Hanson, 1971	LLK
Fe⁺	14.4 ± 0.5	?	EI	Muller and D'Or, 1967	RDSH

References

Go To: Top, Gas phase ion energetics data, Notes

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Ryan, Eyler, et al., 1992
Ryan, M.F.; Eyler, J.R.; Richardson, D.E., Adiabatic ionization energies, bond disruption enthalpies, and solvation free energies for gas-phase metallocenes and metallocenium ions, J. Am. Chem. Soc., 1992, 114, 8611. [all data]

Barfuss, Emrich, et al., 1990
Barfuss, S.; Emrich, R.-H.; Hirschwald, W.; Dowben, P.A.; Boag, N.M., A mass spectrometric investigation of chloro-, bromo- and methyl-ferrocenes by electron and photon impact ionisation, J. Org. Chem., 1990, 391, 209. [all data]

Barfuss, Grade, et al., 1987
Barfuss, S.; Grade, M.; Hirschwald, W.; Rosinger, W., The stability and decomposition of gaseous chloroferrocenes, J. Vac. Sci. Technol. A:, 1987, 5, 1451. [all data]

Gleiter, Bohm, et al., 1984
Gleiter, R.; Bohm, M.C.; Ernst, R.D., The He(I) photoelectron spectrum of bis(pentadienyl)-iron: A comparison with the ferrocene spectrum, J. Electron Spectrosc. Relat. Phenom., 1984, 33, 269. [all data]

Bar, Heinis, et al., 1982
Bar, R.; Heinis, T.; Nager, C.; Jungen, M., Photoionization of ferrocene, Chem. Phys. Lett., 1982, 91, 440. [all data]

Begun and Compton, 1973
Begun, G.M.; Compton, R.N., Electron impact ionization studies of ferrocene, cobaltocene, nickelocene, and magnesocene, J. Chem. Phys., 1973, 58, 2271. [all data]

Rabalais, Werme, et al., 1972
Rabalais, J.W.; Werme, L.O.; Bergmark, T.; Karlsson, L.; Hussain, M.; Siegbahn, K., Electron spectroscopy of open-shell systems: spectra of Ni(C₅H₅)₂, Fe(C₅H₅)₂, Mn(C₅H₅)₂, and Cr(C₅H₅)_Å2, J. Chem. Phys., 1972, 57, 1185. [all data]

Flesch, Junk, et al., 1972
Flesch, G.D.; Junk, G.A.; Svec, H.J., Ionization efficiency data and fragmentation mechanisms for ferrocene, nickelocene, and ruthenocene, J. Chem. Soc. Dalton Trans., 1972, 1102. [all data]

Adamchuk, Dmitriev, et al., 1972
Adamchuk, V.K.; Dmitriev, A.B.; Prudnikova, G.V.; Sorokin, L.S., Photoionization of low-volatility molecules in a Geiger counter, Opt. Spectrosc., 1972, 33, 191, In original 358. [all data]

Puttemans and Hanson, 1971
Puttemans, J.-P.; Hanson, A., Etude energetique du ferrocene et du cobaltocene par impact electronique. Enthalpie de formation du radical cyclopentadienyle, Ing. Chim. (Brussels), 1971, 53, 17. [all data]

Muller and D'Or, 1967
Muller, J.; D'Or, L., Massenspektrometrische Untersuchungen an Dicyclopentadienylkomplexen von Ubergangsmetallen, J.Organometal. Chem., 1967, 10, 313. [all data]

Huttner and Fischer, 1967
Huttner, G.; Fischer, E.O., Uber Aromatenkomplexe von Metallen. XCVIII. Spectroskopische Untersuchungen an Charge-Transfer-Komplexen von Aromaten-Chrom Tricarbonylen mit 1,3,5-Trinitrobenzol, J. Organometal. Chem., 1967, 8, 299. [all data]

Foffani, Pignataro, et al., 1967
Foffani, A.; Pignataro, S.; Distefano, G.; Innorta, G., Influence of the ligand donor ability on the ionization potentials and fragmentation patterns of transition metal nitrosyl complexes, J. Organometal. Chem., 1967, 7, 473. [all data]

Cauletti, Green, et al., 1980
Cauletti, C.; Green, J.C.; Kelly, M.R.; Powell, P.; Van Tilborg, J., Photoelectron spectra of metallocenes, J. Electron Spectrosc. Relat. Phenom., 1980, 19, 327. [all data]

Symon and Waddington, 1975
Symon, D.A.; Waddington, T.C., Valence-band photoelectron spectra of some dicarbonyl(η-cyclopentadienyl)(ligand)iron compounds and tetrakis [carbonyl(η-cyclopentadienyl)iron(1)], J. Chem. Soc. Dalton Trans., 1975, 2140. [all data]

Evans, Green, et al., 1974
Evans, S.; Green, M.L.H.; Jewitt, B.; King, G.H.; Orchard, A.F., Electronic structures of metal complexes containing the π-cyclopentadienyl and related ligands Part 2. He I photoelectron spectra of the open-shell metallocenes, J. Chem. Soc. Faraday Trans. 2, 1974, 70, 356. [all data]

Evans, Green, et al., 1972
Evans, S.; Green, M.L.H.; Jewitt, B.; Orchard, A.F.; Pygall, C.F., Electronic structure of metal complexes containing π-cyclopentadienyl and related ligands, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1847. [all data]

Evans, Orchard, et al., 1971
Evans, S.; Orchard, A.F.; Turner, D.W., A simple, medium resolution helium(I) photoelectron spectrometer, Int. J. Mass Spectrom. Ion Phys., 1971, 7, 261. [all data]

Pignataro and Lossing, 1967
Pignataro, S.; Lossing, F.P., Mass spectra and ionization potentials of C₆H₆CrC₆H₆ and C₆H₆Cr(CO)₃, J. Organometal. Chem., 1967, 10, 531. [all data]

Notes

Go To: Top, Gas phase ion energetics data, References

Symbols used in this document:

AE Appearance energy

IE (evaluated) Recommended ionization energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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AE	Appearance energy
IE (evaluated)	Recommended ionization energy