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-173.96kcal/molReviewChase, 1998Data last reviewed in March, 1978
Δfgas-173.0 ± 1.6kcal/molReviewMartinho SimõesMS
Quantity Value Units Method Reference Comment
gas,1 bar104.99cal/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 (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 700. to 1500.1500. to 6000.
A 38.0351360.46009
B 30.630500.613619
C -15.66286-0.090989
D 2.9403450.005752
E -0.449034-6.220196
F -188.0347-205.5526
G 140.0337160.4687
H -173.9601-173.9601
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
Δr41.5 ± 3.0kcal/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 40.01 kcal/mol and assumes a negligible activation barrier for product recombination. The enthalpy of formation relies on -173.0 ± 1.6 kcal/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: 1.7 kcal/mol Miller and Grant, 1985 and 3.99 kcal/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
Δr55. ± 11.kcal/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
Δr60.8 ± 3.4kcal/molIMRESunderlin and Squires, 1993gas phase; HO- transfer equilibrium to SO2. Structure thought ot be (CO)4Fe-CO2H; B
Δr56.7 ± 4.0kcal/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr46.8 ± 4.0kcal/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
Δr9.01kcal/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
Δr40.9 ± 2.0kcal/molIMRELane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr34.4 ± 2.0kcal/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
Δr13.9 ± 3.0kcal/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr7.9 ± 3.0kcal/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
Δr45.0 ± 6.0kcal/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr35.5 ± 6.0kcal/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
Δr56.2 ± 3.0kcal/molIMRBLane, Sallans, et al., 1985gas phase; B

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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IR 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

References

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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]


Notes

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