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Ferrocene, 1,1'-dimethyl-


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 by: William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Deltasub84.5 ± 1.9kJ/molMELousada, Pinto, et al., 2008 

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference
17.66312.6DSCLousada, Pinto, et al., 2008

Gas phase ion energetics data

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
6.5 ± 0.1PIBarfuss, Emrich, et al., 1990LL
6.6 ± 0.2EIBarfuss, Emrich, et al., 1990LL
6.65CTSHuttner and Fischer, 1967RDSH
6.72PEEvans, Green, et al., 1974Vertical value; LLK
6.72PEEvans, Green, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H5Fe+14.5 ± 0.3?EIBarfuss, Emrich, et al., 1990LL
C5H5Fe+13.9 ± 0.2?PIBarfuss, Emrich, et al., 1990LL
C6H6Fe+13.2 ± 0.2?PIBarfuss, Emrich, et al., 1990LL
C6H6Fe+13.5 ± 0.3?EIBarfuss, Emrich, et al., 1990LL
C6H7+17.7 ± 0.3?PIBarfuss, Emrich, et al., 1990LL
C6H7+17.7 ± 0.3?EIBarfuss, Emrich, et al., 1990LL
C11H11Fe+6.6 ± 0.1CH3PIBarfuss, Emrich, et al., 1990LL
C11H11Fe+7.1 ± 0.3CH3EIBarfuss, Emrich, et al., 1990LL
Fe+14.9 ± 0.3?EIBarfuss, Emrich, et al., 1990LL
Fe+16.7 ± 0.3?EIBarfuss, Emrich, et al., 1990LL

IR Spectrum

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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 by: Coblentz Society, Inc.

Spectrum

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Additional Data

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Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Source reference COBLENTZ NO. 7571
Date Not specified, most likely prior to 1970
Instrument Not specified, most likely a prism, grating, or hybrid spectrometer.
Data processing (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


Mass spectrum (electron ionization)

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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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-4465
NIST MS number 232609

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References

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Lousada, Pinto, et al., 2008
Lousada, Cláudio M.; Pinto, Susana S.; Canongia Lopes, José N.; Minas da Piedade, M. Fátima; Diogo, Hermínio P.; Minas da Piedade, Manuel E., Experimental and Molecular Dynamics Simulation Study of the Sublimation and Vaporization Energetics of Iron Metalocenes. Crystal Structures of Fe(«eta» 5 -C 5 H 4 CH 3 ) 2 and Fe[(«eta» 5 -(C 5 H 5 )(«eta» 5 -C 5 H 4 CHO)], J. Phys. Chem. A, 2008, 112, 13, 2977-2987, https://doi.org/10.1021/jp7107818 . [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]

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 «pi»-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 «pi»-cyclopentadienyl and related ligands, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1847. [all data]


Notes

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