Iron pentacarbonyl


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 as indicated in comments:
MS - José A. Martinho Simões

Quantity Value Units Method Reference Comment
Δfgas-727.85kJ/molReviewChase, 1998Data last reviewed in March, 1978
Δfgas-723.9 ± 6.7kJ/molReviewMartinho SimõesMS
Quantity Value Units Method Reference Comment
gas,1 bar439.29J/mol*KReviewChase, 1998Data last reviewed in March, 1978

Gas Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 700. to 1500.1500. to 6000.
A 159.1390252.9650
B 128.15802.567381
C -65.53340-0.380698
D 12.302400.024066
E -1.878761-26.02530
F -786.7370-860.0320
G 585.9010671.4010
H -727.8490-727.8490
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in March, 1978 Data last reviewed in March, 1978

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

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

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

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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

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

Ion clustering 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: John E. Bartmess

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

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

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

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

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

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
Δr237. ± 17.kJ/molIMRBLane, Sallans, et al., 1985gas phase
Quantity Value Units Method Reference Comment
Δr196. ± 17.kJ/molIMRBLane, Sallans, et al., 1985gas phase

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: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

Condensed Phase Spectrum

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Additional Data

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Detailed documentation for this spectrum is available.

Owner Public domain
Origin Pacific Northwest National Laboratory Under IARPA Contract
Date March 2017
State liquid
Instrument Bruker Tensor 27 FTIR
Instrument resolution 2.0 cm-1
IR source Silicon carbide glow bar
Aperture 3 mm
Beam splitter Broadband potassium bromide (KBr)
Detector DLTGS at room temperature
Scanner velocity 10 kHz
Phase correction Mertz
Interferogram zero fill 4x
Spectral interval after zero fill 0.4823 cm-1
Spectral range 7800 to 400 cm-1 (1.282 to 25 microns)
Resolution 0.4821395
Apodization Norton-Beer, Medium
Folding limits 15802 to 0 cm-1
Number of interferograms averaged per single channel spectrum 128

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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Mass spectrum
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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

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

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

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

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, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References