Ferrocene

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Gas phase thermochemistry 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: José A. Martinho Simões

Quantity Value Units Method Reference Comment
Δfgas57.93 ± 0.60kcal/molReviewMartinho Simões 
Δfgas51.3 ± 1.3kcal/molReviewMartinho Simões 
Δfgas54.6 ± 1.1kcal/molReviewMartinho Simões 
Δfgas55.38 ± 0.98kcal/molReviewMartinho Simões 

Condensed phase thermochemistry 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:
MS - José A. Martinho Simões
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfsolid40.32 ± 0.55kcal/molReviewMartinho SimõesMS
Δfsolid33.7 ± 1.2kcal/molReviewMartinho SimõesMS
Δfsolid37.0 ± 1.1kcal/molReviewMartinho SimõesMS
Δfsolid37.8 ± 1.kcal/molCC-SBChipperfield, Sneyd, et al., 1979Value corrected based on a set of ancillary data by J.A. Martinho Simões; MS
Quantity Value Units Method Reference Comment
Δcsolid-1408.1 ± 1.0kcal/molCC-SBTel'noi and Rabinovich, 1977MS
Δcsolid-1411.4 ± 0.41kcal/molCC-SBTel'noi, Kirynov, et al., 1975Please also see Pedley and Rylance, 1977.; MS
Δcsolid-1404.8 ± 1.2kcal/molCC-SBCotton and Wilkinson, 1952Please also see Cox and Pilcher, 1970.; MS
Quantity Value Units Method Reference Comment
solid,1 bar50.633cal/mol*KN/AOgasahara, Sorai, et al., 1981DH
solid,1 bar51.67cal/mol*KN/AEdwards and Kington, 1962DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
45.306298.15Ogasahara, Sorai, et al., 1981T = 13 to 300 K.; DH
46.01298.Tomassetti, Curini, et al., 1981T = 293 to 393 K. Equation given.; DH
31.3200.Azokpota, Calvarin, et al., 1976T = 120 to 200 K.; DH
46.82298.16Edwards and Kington, 1962T = 0 to 300 K. Debye function used to evaluate heat capacity between 0 and 17 K.; DH

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 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

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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.

Martinho Simões
Martinho Simões, J.A., Private communication (see http://webbook.nist.gov/chemistry/om/). [all data]

Chipperfield, Sneyd, et al., 1979
Chipperfield, J.R.; Sneyd, J.C.R.; Webster, D.E., J. Organometal. Chem., 1979, 178, 177. [all data]

Tel'noi and Rabinovich, 1977
Tel'noi, V.I.; Rabinovich, I.B., Russ. Chem. Rev., 1977, 46, 689. [all data]

Tel'noi, Kirynov, et al., 1975
Tel'noi, V.I.; Kirynov, K.V.; Ermolaev, V.I.; Rabinovich, I.B., Dokl. Akad. Nauk SSSR, 1975, 220, 1088. [all data]

Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J., Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brigton, 1977. [all data]

Cotton and Wilkinson, 1952
Cotton, F.A.; Wilkinson, G., J. Am. Chem. Soc., 1952, 74, 5764. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds in Academic Press, New York, 1970. [all data]

Ogasahara, Sorai, et al., 1981
Ogasahara, K.; Sorai, M.; Suga, H., Thermodynamic properties of ferrocene crystal, Mol. Cryst. Liq. Cryst., 1981, 71, 189-211. [all data]

Edwards and Kington, 1962
Edwards, J.W.; Kington, G.L., Thermodynamic properties of ferrocene. Part 3. Thermodynamic functions from 0 to 300°K, Trans. Faraday Soc., 1962, 58, 1334-1340. [all data]

Tomassetti, Curini, et al., 1981
Tomassetti, M.; Curini, R.; D'Ascenzo, G.; Ortaggi, G., Heat capacities of ferrocene, acetyl-, 1,1'-diacetyl-, benzoyl-, and 1,1'-dibenzoylferrocene by DSC, Thermochim. Acta, 1981, 48, 333-341. [all data]

Azokpota, Calvarin, et al., 1976
Azokpota, C.; Calvarin, G.; Pommier, C., Heat capacity of molecular compounds with order-disorder transition: nickelocene, Ni(C5H5)2, and ferrocene, Fe(C5H5)2, J. Chem. Thermodynam., 1976, 8, 283-287. [all data]

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 thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, References