Iron pentacarbonyl


Reaction 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
B - John E. Bartmess

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Individual Reactions

Iron pentacarbonyl (g) = C4FeO4 (g) + Carbon monoxide (g)

By formula: C5FeO5 (g) = C4FeO4 (g) + CO (g)

Quantity Value Units Method Reference Comment
Δr174. ± 13.kJ/molLPHPLewis, Golden, et al., 1984Please also see Smith and Laine, 1981. Temperature range: 670-780 K. The reaction enthalpy at 298 K relies on an activation energy of 167.4 kJ/mol and assumes a negligible activation barrier for product recombination. The enthalpy of formation relies on -723.9 ± 6.7 kJ/mol for the enthalpy of formation of Fe(CO)5(g). At least two other estimates of the activation energy for the Fe(CO)4(g) + CO(g) recombination have been reported: 7.1 kJ/mol Miller and Grant, 1985 and 16.7 kJ/mol Walsh, 1986. In Lewis, Golden, et al., 1984 authors have considered that the Fe(CO)4(g) fragment is in its singlet excited state. However, it has also been suggested that the fragment is formed in its triplet ground state Ray, Brandow, et al., 1988 Sunderlin, Wang, et al., 1992; MS
Δr232. ± 48.kJ/molN/AEngelking and Lineberger, 1979Please also see Compton and Stockdale, 1976. Method: LPS and collision with low energy electrons.; MS

HO- + Iron pentacarbonyl = (HO- • Iron pentacarbonyl)

By formula: HO- + C5FeO5 = (HO- • C5FeO5)

Quantity Value Units Method Reference Comment
Δr254. ± 14.kJ/molIMRESunderlin and Squires, 1993gas phase; HO- transfer equilibrium to SO2. Structure thought ot be (CO)4Fe-CO2H; B
Δr237. ± 17.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr196. ± 17.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B

C9FeNiO9 (g) = Nickel tetracarbonyl (g) + Iron pentacarbonyl (g)

By formula: C9FeNiO9 (g) = C4NiO4 (g) + C5FeO5 (g)

Quantity Value Units Method Reference Comment
Δr37.7kJ/molEqGBaev and Fedulova, 1983Temperature range: 293-313 K; MS

Fluorine anion + Iron pentacarbonyl = (Fluorine anion • Iron pentacarbonyl)

By formula: F- + C5FeO5 = (F- • C5FeO5)

Quantity Value Units Method Reference Comment
Δr171. ± 8.4kJ/molIMRELane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr144. ± 8.4kJ/molIMRELane, Sallans, et al., 1985gas phase; B

Chlorine anion + Iron pentacarbonyl = (Chlorine anion • Iron pentacarbonyl)

By formula: Cl- + C5FeO5 = (Cl- • C5FeO5)

Quantity Value Units Method Reference Comment
Δr58. ± 13.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr33. ± 13.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B

C8H7O2- + Iron pentacarbonyl = (C8H7O2- • Iron pentacarbonyl)

By formula: C8H7O2- + C5FeO5 = (C8H7O2- • C5FeO5)

Quantity Value Units Method Reference Comment
Δr188. ± 25.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr149. ± 25.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B

Hydrogen anion + Iron pentacarbonyl = (Hydrogen anion • Iron pentacarbonyl)

By formula: H- + C5FeO5 = (H- • C5FeO5)

Quantity Value Units Method Reference Comment
Δr235. ± 13.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B

Gas phase ion energetics data

Go To: Top, Reaction thermochemistry 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

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

Quantity Value Units Method Reference Comment
Proton affinity (review)833.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity798.5kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
7.897 ± 0.025PIPECONorwood, Ali, et al., 1990LL
8.4 ± 0.2EIClements and Sale, 1976LLK
7.98 ± 0.01PIDistefano, 1970RDSH
8.00 ± 0.08PELloyd and Schlag, 1969RDSH
7.96 ± 0.02PILloyd and Schlag, 1969RDSH
7.95 ± 0.03PIVilesov and Kurbatov, 1961RDSH
8.6PEHarada, Ohno, et al., 1983Vertical value; LBLHLM
8.60PEHead, Nixon, et al., 1975Vertical value; LLK
8.6PEBaerends, Oudshoorn, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
FeC+23.6 ± 0.3?EIBidinosti and McIntyre, 1967RDSH
CFeO+12.404COPIPECOFieber-Erdmann, Holub-Krappe, et al., 1995LL
CFeO+12.677 ± 0.0524COPIPECONorwood, Ali, et al., 1990LL
COFe+14.0 ± 0.24COEIClements and Sale, 1976LLK
FeCO+11.5 ± 0.14COPIDistefano, 1970RDSH
FeCO+13.764COEIJunk and Svec, 1968RDSH
FeCO+13.39 ± 0.074COEIBidinosti and McIntyre, 1967RDSH
FeCO+12.9 ± 0.14COEIFoffani, Pignataro, et al., 1965RDSH
FeCO+14.0 ± 0.24COEIWinters and Kiser, 1964RDSH
C2Fe+29.9 ± 0.5?EIConard and Sridhar, 1978LLK
C2FeO+20.2 ± 0.5?EIConard and Sridhar, 1978LLK
C2FeO2+10.883COPIPECOFieber-Erdmann, Holub-Krappe, et al., 1995LL
C2FeO2+10.876 ± 0.0483COPIPECONorwood, Ali, et al., 1990LL
C2FeO2+11.0 ± 0.23COEIClements and Sale, 1976LLK
FeC2O2+10.7 ± 0.13COPIDistefano, 1970RDSH
FeC2O2+11.123COEIJunk and Svec, 1968RDSH
FeC2O2+11.27 ± 0.053COEIBidinosti and McIntyre, 1967RDSH
FeC2O2+10.92 ± 0.043COEIFoffani, Pignataro, et al., 1965RDSH
FeC2O2+11.8 ± 0.23COEIWinters and Kiser, 1964RDSH
C3O2Fe+18.2 ± 0.5?EIConard and Sridhar, 1978LLK
C3FeO3+9.692COPIPECOFieber-Erdmann, Holub-Krappe, et al., 1995LL
C3FeO3+9.763 ± 0.0382COPIPECONorwood, Ali, et al., 1990LL
C3FeO3+10.1 ± 0.22COEIClements and Sale, 1976LLK
FeC3O3+9.9 ± 0.12COPIDistefano, 1970RDSH
FeC3O3+10.042COEIJunk and Svec, 1968RDSH
FeC3O3+10.01 ± 0.042COEIBidinosti and McIntyre, 1967RDSH
FeC3O3+9.89 ± 0.052COEIFoffani, Pignataro, et al., 1965RDSH
FeC3O3+10.3 ± 0.32COEIWinters and Kiser, 1964RDSH
C4FeO4+8.86COPIPECOFieber-Erdmann, Holub-Krappe, et al., 1995LL
C4FeO4+8.670 ± 0.030COPIPECONorwood, Ali, et al., 1990LL
C4FeO4+9.3 ± 0.2COEIClements and Sale, 1976LLK
FeC4O4+8.8 ± 0.1COPIDistefano, 1970RDSH
FeC4O4+9.10COEIPignataro and Lossing, 1968RDSH
Fe+14.595COPIPECOFieber-Erdmann, Holub-Krappe, et al., 1995LL
Fe+14.383 ± 0.0675COPIPECONorwood, Ali, et al., 1990LL
Fe+16.2 ± 0.25COEIClements and Sale, 1976LLK
Fe+14.2 ± 0.15COPIDistefano, 1970RDSH
Fe+15.995COEIJunk and Svec, 1968RDSH
Fe+15.3 ± 0.15COEIBidinosti and McIntyre, 1967RDSH
Fe+14.7 ± 0.15COEIFoffani, Pignataro, et al., 1965RDSH
Fe+16.1 ± 0.25COEIWinters and Kiser, 1964RDSH
FeO+22.5 ± 0.5?EIConard and Sridhar, 1978LLK

Mass spectrum (electron ionization)

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics 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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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 B.R.CONARD, J. ROY GORDON RES. LAB., MISSISSAUGA, ONT., CANAta
NIST MS number 72420

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References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics 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.

Lewis, Golden, et al., 1984
Lewis, K.E.; Golden, D.M.; Smith, G.P., Organometallic bond dissociation energies: Laser pyrolysis of Fe(CO)5, Cr(CO)6, Mo(CO)6, and W(CO)6, J. Am. Chem. Soc., 1984, 106, 3905. [all data]

Smith and Laine, 1981
Smith, G.P.; Laine, R.M., Organometallic bond dissociation energies. Laser pyrolysis of Fe(CO)5, J. Phys. Chem., 1981, 85, 1620. [all data]

Miller and Grant, 1985
Miller, M.E.; Grant, E.R., J. Am. Chem. Soc., 1985, 107, 3386. [all data]

Walsh, 1986
Walsh, R., NATO Advanced Workshop on the Design, Activation and Transformation of Organometallics into Common and Exotic Materials, Montpellier, France, 1986. [all data]

Ray, Brandow, et al., 1988
Ray, U.; Brandow, S.L.; Bandukwalla, G.; Venkataraman, B.K.; Zhang, Z.; Vernon, M., J. Chem. Phys., 1988, 89, 4092. [all data]

Sunderlin, Wang, et al., 1992
Sunderlin, L.S.; Wang, D.; Squires, R.R., Metal Carbonyl Bond Strengths in Fe(CO)n- and Ni(CO)n-, J. Am. Chem. Soc., 1992, 114, 8, 2788, https://doi.org/10.1021/ja00034a004 . [all data]

Engelking and Lineberger, 1979
Engelking, P.C.; Lineberger, W.C., Laser photoelectron spectrometry of the negative ions of iron and iron carbonyls. Electron affinity determination for the series Fe(CO)n,n=0,1,2,3,4, J. Am. Chem. Soc., 1979, 101, 5569. [all data]

Compton and Stockdale, 1976
Compton, R.N.; Stockdale, J.A.D., Formation of gas phase negative ions in Fe(CO)5 and Ni(CO)4, Int. J. Mass Spectrom. Ion Phys., 1976, 22, 47. [all data]

Sunderlin and Squires, 1993
Sunderlin, L.S.; Squires, R.R., Energetics and Mechanism of the Thermal Decarboxylation of (CO)4FeCOOH- in the Gas Phase, J. Am. Chem. Soc., 1993, 115, 1, 337, https://doi.org/10.1021/ja00054a048 . [all data]

Lane, Sallans, et al., 1985
Lane, K.R.; Sallans, L.; Squires, R.R., Anion affinities of transition metal carbonyls. A thermochemical correlation for iron tetracarbonyl acyl negative ions, J. Am. Chem. Soc., 1985, 107, 5369. [all data]

Baev and Fedulova, 1983
Baev, A.K.; Fedulova, L.G., Russ. J. Phys. Chem., 1983, 57, 1159. [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]

Norwood, Ali, et al., 1990
Norwood, K.; Ali, A.; Flesch, G.D.; Ng, C.Y., A photoelectron-photoion coincidence study of Fe(CO)5, J. Am. Chem. Soc., 1990, 112, 7502. [all data]

Clements and Sale, 1976
Clements, P.J.; Sale, F.R., A mass spectrometric study of nickel tetracarbonyl, iron pentacarbonyl and binary mixtures of these compounds, Metall. Trans. B:, 1976, 7, 171. [all data]

Distefano, 1970
Distefano, G., Photoionization study of Fe(CO)5 and Ni(CO)4, J. Res. NBS, 1970, 74A, 233. [all data]

Lloyd and Schlag, 1969
Lloyd, D.R.; Schlag, E.W., Photoionization studies of metal carbonyls. I. Ionization potentials and the bonding in group VI metal hexacarbonyls and in mononuclear carbonyls and nitrosyl carbonyls of iron, cobalt, and nickel, Inorg. Chem., 1969, 8, 2544. [all data]

Vilesov and Kurbatov, 1961
Vilesov, F.I.; Kurbatov, B.L., Photoionization of esters and metal carbonyis in the gaseous phase, Dokl. Akad. Nauk SSSR, 1961, 140, 1364, In original 792. [all data]

Harada, Ohno, et al., 1983
Harada, Y.; Ohno, K.; Mutoh, H., Penning ionization electron spectroscopy of CO and Fe(CO)5. Study of electronic structure of Fe(CO)5 from electron distribution of individual molecular orbitals, J. Chem. Phys., 1983, 79, 3251. [all data]

Head, Nixon, et al., 1975
Head, R.A.; Nixon, J.F.; Sharp, G.J.; Clark, R.J., Photoelectron spectroscopic study of metal trifluorophosphine and hydridotrifluorophosphine complexes, J. Chem. Soc. Dalton Trans., 1975, 2054. [all data]

Baerends, Oudshoorn, et al., 1975
Baerends, E.J.; Oudshoorn, Ch.; Oskam, A., Photoelectron spectra and Xα calculations of iron pentacarbonyl and ethyleneiron tetracarbonyl, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 259. [all data]

Bidinosti and McIntyre, 1967
Bidinosti, D.R.; McIntyre, N.S., Electron-impact study of some binary metal carbonyls, Can. J. Chem., 1967, 45, 641. [all data]

Fieber-Erdmann, Holub-Krappe, et al., 1995
Fieber-Erdmann, M.; Holub-Krappe, E.; Broker, G.; Dujardin, G.; Ding, A., Fragmentation psectroscopy of photoionized Fe(CO)5: a molecular model for a heterogeneous cluster, Int. J. Mass Spectrom. Ion Processes, 1995, 149/150, 513. [all data]

Junk and Svec, 1968
Junk, G.A.; Svec, H.J., Energetics of the ionization and dissociation of Ni(CO)4, Fe(CO)5, Cr(CO)6, Mo(CO)6 and W(CO)6, Z. Naturforsch., 1968, 23b, 1. [all data]

Foffani, Pignataro, et al., 1965
Foffani, A.; Pignataro, S.; Cantone, B.; Grasso, F., Mass spectra of metal hexacarbonyls, Z. Physik. Chem. (Frankfurt), 1965, 45, 79. [all data]

Winters and Kiser, 1964
Winters, R.E.; Kiser, R.W., A mass spectrometric investigation of nickel tetracarbonyl and iron pentacarbonyl, Inorg. Chem., 1964, 3, 699. [all data]

Conard and Sridhar, 1978
Conard, B.R.; Sridhar, R., Appearance potentials of ion fragments of iron pentacarbonyl, Can. J. Chem., 1978, 56, 2607. [all data]

Pignataro and Lossing, 1968
Pignataro, S.; Lossing, F.P., Thermal decomposition of organometallic compounds in the ion source of a mass spectrometer, J. Organometal. Chem., 1968, 11, 571. [all data]


Notes

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