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Iron pentacarbonyl


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry 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 as indicated in comments:
MS - José A. Martinho Simões

Quantity Value Units Method Reference Comment
Deltafgas-173.96kcal/molReviewChase, 1998Data last reviewed in March, 1978
Deltafgas-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. - 1500.1500. - 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

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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 as indicated in comments:
MS - José A. Martinho Simões

Quantity Value Units Method Reference Comment
Deltafliquid-183.10kcal/molReviewChase, 1998Data last reviewed in March, 1978
Deltafliquid-182.6 ± 1.6kcal/molReviewMartinho SimõesMS
Quantity Value Units Method Reference Comment
Deltacliquid-385.9 ± 1.5kcal/molCC-SBCotton, Fischer, et al., 1959Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970.; MS
Quantity Value Units Method Reference Comment
liquid,1 bar80.564cal/mol*KReviewChase, 1998Data last reviewed in March, 1978

Liquid 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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View table.

Temperature (K) 298. - 700.
A 55.87600
B 0.000003
C -0.000005
D 0.000003
E 1.569680×10-8
F -199.7600
G 148.1830
H -183.1000
ReferenceChase, 1998
Comment Data last reviewed in March, 1978

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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 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
Deltar41.5 ± 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
Deltar55. ± 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- bullet Iron pentacarbonyl)

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

Quantity Value Units Method Reference Comment
Deltar60.8 ± 3.4kcal/molIMRESunderlin and Squires, 1993gas phase; HO- transfer equilibrium to SO2. Structure thought ot be (CO)4Fe-CO2H; B
Deltar56.7 ± 4.0kcal/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Deltar46.8 ± 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
Deltar9.01kcal/molEqGBaev and Fedulova, 1983Temperature range: 293-313 K; MS

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

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

Quantity Value Units Method Reference Comment
Deltar40.9 ± 2.0kcal/molIMRELane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Deltar34.4 ± 2.0kcal/molIMRELane, Sallans, et al., 1985gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar13.9 ± 3.0kcal/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Deltar7.9 ± 3.0kcal/molIMRBLane, Sallans, et al., 1985gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar45.0 ± 6.0kcal/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Deltar35.5 ± 6.0kcal/molIMRBLane, Sallans, et al., 1985gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar56.2 ± 3.0kcal/molIMRBLane, Sallans, et al., 1985gas phase; B

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, 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]

Cotton, Fischer, et al., 1959
Cotton, F.A.; Fischer, A.K.; Wilkinson, G., J. Am. Chem. Soc., 1959, 81, 800. [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]

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, References