Ferrocene

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Gas phase ion energetics data

Go To: Top, Ion clustering data, 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 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 ± 0.08eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)206.4kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity201.1kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
6.82EQRyan, Eyler, et al., 1992T = 350K; LL
6.61 ± 0.08PIBarfuss, Emrich, et al., 1990LL
6.9 ± 0.2EIBarfuss, Grade, et al., 1987LBLHLM
6.6PEGleiter, Bohm, et al., 1984LBLHLM
6.747 ± 0.009PIBar, Heinis, et al., 1982LBLHLM
6.9 ± 0.1EIBegun and Compton, 1973LLK
6.72PERabalais, Werme, et al., 1972LLK
6.75 ± 0.25EIFlesch, Junk, et al., 1972LLK
6.78 ± 0.05PIAdamchuk, Dmitriev, et al., 1972LLK
6.9 ± 0.1EIPuttemans and Hanson, 1971LLK
7.2 ± 0.1EIMuller and D'Or, 1967RDSH
6.97CTSHuttner and Fischer, 1967RDSH
6.99EIFoffani, Pignataro, et al., 1967RDSH
6.9PEGleiter, Bohm, et al., 1984Vertical value; LBLHLM
6.86PECauletti, Green, et al., 1980Vertical value; LLK
6.90PESymon and Waddington, 1975Vertical value; LLK
6.88PEEvans, Green, et al., 1974Vertical value; LLK
6.88PEEvans, Green, et al., 1972Vertical value; LLK
7.10PEPuttemans and Hanson, 1971Vertical value; LLK
~7.0PEEvans, Orchard, et al., 1971Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3Fe+17.5 ± 0.3?PIBarfuss, Emrich, et al., 1990LL
C3H3Fe+18.06 ± 0.10?EIFlesch, Junk, et al., 1972LLK
C3H3Fe+17.8 ± 0.2?EIPuttemans and Hanson, 1971LLK
C3H3Fe+18.9 ± 0.1?EIMuller and D'Or, 1967RDSH
C5H5Fe+13.3 ± 0.1C5H5PIBarfuss, Emrich, et al., 1990LL
C5H5Fe+12.7 ± 0.3C5H5EIBarfuss, Grade, et al., 1987LBLHLM
C5H5Fe+13.162 ± 0.035C5H5PIBar, Heinis, et al., 1982LBLHLM
C5H5Fe+13.9 ± 0.2C5H5EIBegun and Compton, 1973LLK
C5H5Fe+12.95 ± 0.15C5H5EIPuttemans and Hanson, 1971LLK
C5H5Fe+13. ± 1.?EIPignataro and Lossing, 1967RDSH
C5H5Fe+13.8 ± 0.1?EIMuller and D'Or, 1967RDSH
C8H8Fe+13.2 ± 0.1C2H2PIBarfuss, Emrich, et al., 1990LL
C8H8Fe+13.3 ± 0.1?EIMuller and D'Or, 1967RDSH
C10H10+13.5 ± 0.1FePIBarfuss, Emrich, et al., 1990LL
C10H10+13.96 ± 0.10FeEIFlesch, Junk, et al., 1972LLK
Fe+14.3 ± 0.22C5H5PIBarfuss, Emrich, et al., 1990LL
Fe+14.7 ± 0.32C5H5EIBarfuss, Grade, et al., 1987LBLHLM
Fe+13.506 ± 0.0372C5H5PIBar, Heinis, et al., 1982LBLHLM
Fe+12.0 ± 1.52C5H5EIBegun and Compton, 1973LLK
Fe+14.00 ± 0.252C5H5EIFlesch, Junk, et al., 1972LLK
Fe+14.10 ± 0.152C5H5EIPuttemans and Hanson, 1971LLK
Fe+14.4 ± 0.5?EIMuller and D'Or, 1967RDSH

Ion clustering data

Go To: Top, Gas phase ion energetics data, 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 by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C10H10Fe+ + Ferrocene = (C10H10Fe+ • Ferrocene)

By formula: C10H10Fe+ + C10H10Fe = (C10H10Fe+ • C10H10Fe)

Quantity Value Units Method Reference Comment
Δr12.kcal/molPHPMSMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, ΔrH<, DG<
Quantity Value Units Method Reference Comment
Δr20.cal/mol*KN/AMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, ΔrH<, DG<

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
6.9253.PHPMSMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, ΔrH<, DG<

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, Ion clustering 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 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-IW-3959
NIST MS number 232238

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References

Go To: Top, Gas phase ion energetics data, Ion clustering data, 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.

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]

Meot-Ner (Mautner), 1989
Meot-Ner (Mautner), M., Ion DChemistry of Ferrocene. Thermochemistry of Ionization and Protonation and Solvent Clustering. Slow and Entropy - Driven Proton - Transfer Kinetics, J. Am. Chem. Soc., 1989, 111, 8, 2830, https://doi.org/10.1021/ja00190a014 . [all data]


Notes

Go To: Top, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References