Ferrocene, 1,1'-dimethyl-

Formula: C₁₂H₁₄Fe
Molecular weight: 214.085
IUPAC Standard InChI: InChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;
IUPAC Standard InChIKey: GJFIEPAJMYPAGC-UHFFFAOYSA-N
CAS Registry Number: 1291-47-0
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Bis(methylcyclopentadienyl)iron; 1,1'-Dimethylferrocene; Dimethyl ferrocene
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Gas phase ion energetics data

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
6.5 ± 0.1	PI	Barfuss, Emrich, et al., 1990	LL
6.6 ± 0.2	EI	Barfuss, Emrich, et al., 1990	LL
6.65	CTS	Huttner and Fischer, 1967	RDSH
6.72	PE	Evans, Green, et al., 1974	Vertical value; LLK
6.72	PE	Evans, Green, et al., 1972	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₅H₅Fe⁺	14.5 ± 0.3	?	EI	Barfuss, Emrich, et al., 1990	LL
C₅H₅Fe⁺	13.9 ± 0.2	?	PI	Barfuss, Emrich, et al., 1990	LL
C₆H₆Fe⁺	13.2 ± 0.2	?	PI	Barfuss, Emrich, et al., 1990	LL
C₆H₆Fe⁺	13.5 ± 0.3	?	EI	Barfuss, Emrich, et al., 1990	LL
C₆H₇⁺	17.7 ± 0.3	?	PI	Barfuss, Emrich, et al., 1990	LL
C₆H₇⁺	17.7 ± 0.3	?	EI	Barfuss, Emrich, et al., 1990	LL
C₁₁H₁₁Fe⁺	6.6 ± 0.1	CH₃	PI	Barfuss, Emrich, et al., 1990	LL
C₁₁H₁₁Fe⁺	7.1 ± 0.3	CH₃	EI	Barfuss, Emrich, et al., 1990	LL
Fe⁺	14.9 ± 0.3	?	EI	Barfuss, Emrich, et al., 1990	LL
Fe⁺	16.7 ± 0.3	?	EI	Barfuss, Emrich, et al., 1990	LL

References

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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]

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]

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]

Notes

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Symbols used in this document:

AE Appearance energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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