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Nickel tetracarbonyl


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
Deltafgas-143.78kcal/molReviewChase, 1998Data last reviewed in March, 1978
Deltafgas-142.2 ± 1.0kcal/molReviewMartinho SimõesMS
Deltafgas-144.8 ± 1.1kcal/molReviewMartinho SimõesMS
Deltafgas-144.0 ± 0.62kcal/molReviewMartinho SimõesMS
Quantity Value Units Method Reference Comment
gas,1 bar99.314cal/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 33.9827948.43760
B 17.483600.675459
C -7.026231-0.108995
D 0.8846860.007077
E -0.258372-4.396511
F -155.4940-167.6980
G 134.0780145.7150
H -143.7800-143.7800
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in March, 1978 Data last reviewed in March, 1978

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

Quantity Value Units Method Reference Comment
Deltafliquid-151.00kcal/molReviewChase, 1998Data last reviewed in March, 1978
Deltafliquid-151.4 ± 1.0kcal/molReviewMartinho SimõesMS
Deltafliquid-150.6 ± 0.69kcal/molReviewMartinho SimõesMS
Quantity Value Units Method Reference Comment
Deltacliquid-282.1 ± 1.0kcal/molCC-SBFischer, Cotton, et al., 1957Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970.; MS
Quantity Value Units Method Reference Comment
liquid,1 bar76.377cal/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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Temperature (K) 298. - 700.
A 44.45509
B 14.02940
C -1.229201
D 0.633634
E 0.004664
F -164.8530
G 126.0670
H -151.0000
ReferenceChase, 1998
Comment Data last reviewed in March, 1978

Phase change 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
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Deltavap6.60 ± 0.31kcal/molCC-SBKipnis, 1962MS
Deltavap6.50kcal/molN/ASpice, Staveley, et al., 1955AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Reference Comment
7.12344.Baev, 1970Based on data from 277. - 412. K.; AC
7.05265.Stull, 1947Based on data from 250. - 315. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
250. - 315.74.631641409.037-11.637Stull, 1947Coefficents calculated by NIST from author's data.

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 by: José A. Martinho Simões

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

Nickel tetracarbonyl (g) = 4Carbon monoxide (g) + nickel (cr)

By formula: C4NiO4 (g) = 4CO (g) + Ni (cr)

Quantity Value Units Method Reference Comment
Deltar38.34 ± 0.60kcal/molEqGMonteil, Raffin, et al., 1988The reaction enthalpy is the average of several 2nd and 3rd law results Monteil, Raffin, et al., 1988

Nickel tetracarbonyl (solution) = C3NiO3 (solution) + Carbon monoxide (solution)

By formula: C4NiO4 (solution) = C3NiO3 (solution) + CO (solution)

Quantity Value Units Method Reference Comment
Deltar22.6kcal/molKinSTurner, Simpson, et al., 1983solvent: Liquid krypton; The reaction enthalpy relies on the experimental value for the activation enthalpy, 22.6 kcal/mol, and on the assumption that the activation enthalpy for product recombination is negligible Turner, Simpson, et al., 1983.

Nickel tetracarbonyl (g) = C3NiO3 (g) + Carbon monoxide (g)

By formula: C4NiO4 (g) = C3NiO3 (g) + CO (g)

Quantity Value Units Method Reference Comment
Deltar25. ± 2.kcal/molN/AStevens, Feigerle, et al., 1982Please also see Compton and Stockdale, 1976. The enthalpy of formation relies on -144.0 ± 0.62 kcal/mol for the enthalpy of formation of Ni(CO)4(g) Method: LPS and collision with low energy electrons.

4Carbon monoxide (g) + nickel (cr) = Nickel tetracarbonyl (g)

By formula: 4CO (g) + Ni (cr) = C4NiO4 (g)

Quantity Value Units Method Reference Comment
Deltar-36.5 ± 1.0kcal/molEqGSykes and Townshend, 1955Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970. Temperatures: 398 and 409 K. The reaction enthalpy was obtained by the 3rd law method and refers to 298 K

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

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:
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
LL - Sharon G. Lias and Joel F. Liebman

Quantity Value Units Method Reference Comment
IE (evaluated)8.27 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)177.4kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity171.1kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
~8.0PEReutt, Wang, et al., 1986LBLHLM
8.8 ± 0.2EIClements and Sale, 1976LLK
8.21 ± 0.03PEHillier, Guest, et al., 1974LLK
8.32 ± 0.01PIDistefano, 1970RDSH
8.28 ± 0.01PILloyd and Schlag, 1969RDSH
8.24 ± 0.14PELloyd and Schlag, 1969RDSH
8.75 ± 0.07EIJunk and Svec, 1968RDSH
8.35 ± 0.15EISchildcrout, Pressley, et al., 1967RDSH
8.57 ± 0.10EIBidinosti and McIntyre, 1967RDSH
8.64 ± 0.15EIWinters and Kiser, 1964RDSH
8.28 ± 0.03PIVilesov and Kurbatov, 1961RDSH
8.722 ± 0.010PEReutt, Wang, et al., 1986Vertical value; LBLHLM

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
NiC+22.1 ± 0.3?EISchildcrout, Pressley, et al., 1967RDSH
NiC+24.2 ± 0.2?EIBidinosti and McIntyre, 1967RDSH
CONi+11.80 ± 0.163COEND/DERKhan, Steele, et al., 1995LL
CONi+12.6 ± 0.23COEIClements and Sale, 1976LLK
NiCO+11.7 ± 0.13COPIDistefano, 1970RDSH
NiCO+12.843COEIJunk and Svec, 1968RDSH
NiCO+12.17 ± 0.153COEISchildcrout, Pressley, et al., 1967RDSH
NiCO+12.96 ± 0.103COEIBidinosti and McIntyre, 1967RDSH
NiCO+13.5 ± 0.23COEIWinters and Kiser, 1964RDSH
C2+40. ± 2.?EISchildcrout, Pressley, et al., 1967RDSH
NiC2+30. ± 1.?EISchildcrout, Pressley, et al., 1967RDSH
NiC2O+20.6 ± 0.3?EISchildcrout, Pressley, et al., 1967RDSH
C2O2Ni+10.05 ± 0.112COEND/DERKhan, Steele, et al., 1995LL
C2O2Ni+10.6 ± 0.22COEIClements and Sale, 1976LLK
NiC2O2+10.1 ± 0.12COPIDistefano, 1970RDSH
NiC2O2+10.632COEIJunk and Svec, 1968RDSH
NiC2O2+10.21 ± 0.152COEISchildcrout, Pressley, et al., 1967RDSH
NiC2O2+10.48 ± 0.052COEIBidinosti and McIntyre, 1967RDSH
NiC2O2+10.7 ± 0.22COEIWinters and Kiser, 1964RDSH
C2O+32. ± 1.?EISchildcrout, Pressley, et al., 1967RDSH
C2O2+21.6 ± 0.5?EISchildcrout, Pressley, et al., 1967RDSH
NiC3O2+20.1 ± 0.5?EISchildcrout, Pressley, et al., 1967RDSH
C3O3Ni+9.07 ± 0.08COEND/DERKhan, Steele, et al., 1995LL
C3O3Ni+9.5 ± 0.2COEIClements and Sale, 1976LLK
NiC3O3+8.77 ± 0.02COPIDistefano, 1970RDSH
NiC3O3+9.34COEIJunk and Svec, 1968RDSH
NiC3O3+8.89 ± 0.15COEISchildcrout, Pressley, et al., 1967RDSH
NiC3O3+9.22 ± 0.10COEIBidinosti and McIntyre, 1967RDSH
NiC3O3+9.36 ± 0.15COEIWinters and Kiser, 1964RDSH
Ni+13.63 ± 0.174COEND/DERKhan, Steele, et al., 1995LL
Ni+15.8 ± 0.24COEIClements and Sale, 1976LLK
Ni+13.8 ± 0.14COPIDistefano, 1970RDSH
Ni+15.514COEIJunk and Svec, 1968RDSH
Ni+14.45 ± 0.154COEISchildcrout, Pressley, et al., 1967RDSH
Ni+15.1 ± 0.34COEIBidinosti and McIntyre, 1967RDSH
Ni+16.0 ± 0.34COEIWinters and Kiser, 1964RDSH
NiO+26. ± 1.?EISchildcrout, Pressley, et al., 1967RDSH

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, 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

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Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin GRC 0029
NIST MS number 6717

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References

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

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]

Fischer, Cotton, et al., 1957
Fischer, A.K.; Cotton, F.A.; Wilkinson, G., J. Am. Chem. Soc., 1957, 79, 2044. [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]

Kipnis, 1962
Kipnis, A.Ya., Zh. Neorg. Khim., 1962, 7, 1500. [all data]

Spice, Staveley, et al., 1955
Spice, J.E.; Staveley, L.A.K.; Harrow, G.A., The heat capacity of nickel carbonyl and the thermodynamics of its formation from nickel and carbon monoxide, J. Chem. Soc., 1955, 100, https://doi.org/10.1039/jr9550000100 . [all data]

Baev, 1970
Baev, A.K., Obshch. Prikl. Khim., 1970, 2, 146. [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Monteil, Raffin, et al., 1988
Monteil, Y.; Raffin, P.; Bouix, J., Thermochim. Acta, 1988, 125, 327. [all data]

Turner, Simpson, et al., 1983
Turner, J.J.; Simpson, M.B.; Poliakoff, M.; Maier II, W.B., J. Am. Chem. Soc., 1983, 105, 3898. [all data]

Stevens, Feigerle, et al., 1982
Stevens, A.E.; Feigerle, C.S.; Lineberger, W.C., Laser Photoelectron Spectrometry of Ni(CO)n-, n=1-3, J. Am. Chem. Soc., 1982, 104, 19, 5026, https://doi.org/10.1021/ja00383a004 . [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]

Sykes and Townshend, 1955
Sykes, K.W.; Townshend, S.C., J. Chem. Soc., 1955, 2528.. [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]

Reutt, Wang, et al., 1986
Reutt, J.E.; Wang, L.S.; Lee, Y.T.; Shirley, D.A., Molecular beam photoelectron spectroscopy of Ni(CO)4, Chem. Phys. Lett., 1986, 126, 399. [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]

Hillier, Guest, et al., 1974
Hillier, I.H.; Guest, M.F.; Higginson, B.R.; Lloyd, D.R., Ab initio calculations of transition metal complexes V. The electronic structure and He(I) photoelectron spectra of Fe(CO)2(NO)2, Co(CO)3NO and Ni(CO)4, Mol. Phys., 1974, 27, 215. [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]

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]

Schildcrout, Pressley, et al., 1967
Schildcrout, S.M.; Pressley, G.A., Jr.; Stafford, F.E., Pyrolysis and molecular-beam mass spectrum of tetracarhonylnickel(0), J. Am. Chem. Soc., 1967, 89, 1617. [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]

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]

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]

Khan, Steele, et al., 1995
Khan, F.A.; Steele, D.L.; Armentrout, P.B., Ligand effects in organometallic thermochemistry: The sequential bond energies of Ni(CO)x+ and Ni(N2)x+ (x = 1-4) and Ni(NO)x+ (x = 1-3) [Data derived from reported bond energies taking value of 8.273±0.046 eV for IE[Ni(CO)4]], J. Phys. Chem., 1995, 99, 7819. [all data]


Notes

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