Nickel tetracarbonyl
- Formula: C4NiO4
- Molecular weight: 170.7338
- IUPAC Standard InChIKey: AWDHUGLHGCVIEG-UHFFFAOYSA-N
- CAS Registry Number: 13463-39-3
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Nickel carbonyl (Ni(CO)4); Nickel carbonyl (Ni(CO)4), (T-4)-; Nickel carbonyl; Tetracarbonyl nickel; Ni(CO)4; Nickel carbonyle; Nichel tetracarbonile; Nikkeltetracarbonyl; Nickel tetracarbonyle; Rcra waste number P073; UN 1259
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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 |
---|---|---|---|---|---|
ΔfH°liquid | -151.00 | kcal/mol | Review | Chase, 1998 | Data last reviewed in March, 1978 |
ΔfH°liquid | -151.4 ± 1.0 | kcal/mol | Review | Martinho Simões | MS |
ΔfH°liquid | -150.6 ± 0.69 | kcal/mol | Review | Martinho Simões | MS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -282.1 ± 1.0 | kcal/mol | CC-SB | Fischer, Cotton, et al., 1957 | Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970.; MS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid,1 bar | 76.377 | cal/mol*K | Review | Chase, 1998 | Data 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. to 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 |
Reference | Chase, 1998 |
Comment | Data last reviewed in March, 1978 |
Reaction thermochemistry data
Go To: Top, Condensed phase 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: 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
By formula: C4NiO4 (g) = 4CO (g) + Ni (cr)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38.34 ± 0.60 | kcal/mol | EqG | Monteil, Raffin, et al., 1988 | The reaction enthalpy is the average of several 2nd and 3rd law results Monteil, Raffin, et al., 1988 |
(solution) = C3NiO3 (solution) +
(solution)
By formula: C4NiO4 (solution) = C3NiO3 (solution) + CO (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 22.6 | kcal/mol | KinS | Turner, Simpson, et al., 1983 | solvent: 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. |
(g) = C3NiO3 (g) +
(g)
By formula: C4NiO4 (g) = C3NiO3 (g) + CO (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 25. ± 2. | kcal/mol | N/A | Stevens, Feigerle, et al., 1982 | Please 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. |
By formula: 4CO (g) + Ni (cr) = C4NiO4 (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -36.5 ± 1.0 | kcal/mol | EqG | Sykes and Townshend, 1955 | Please 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) = (g) +
(g)
By formula: C9FeNiO9 (g) = C4NiO4 (g) + C5FeO5 (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.01 | kcal/mol | EqG | Baev and Fedulova, 1983 | Temperature 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 ± 0.04 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 177.4 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 171.1 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
~8.0 | PE | Reutt, Wang, et al., 1986 | LBLHLM |
8.8 ± 0.2 | EI | Clements and Sale, 1976 | LLK |
8.21 ± 0.03 | PE | Hillier, Guest, et al., 1974 | LLK |
8.32 ± 0.01 | PI | Distefano, 1970 | RDSH |
8.28 ± 0.01 | PI | Lloyd and Schlag, 1969 | RDSH |
8.24 ± 0.14 | PE | Lloyd and Schlag, 1969 | RDSH |
8.75 ± 0.07 | EI | Junk and Svec, 1968 | RDSH |
8.35 ± 0.15 | EI | Schildcrout, Pressley, et al., 1967 | RDSH |
8.57 ± 0.10 | EI | Bidinosti and McIntyre, 1967 | RDSH |
8.64 ± 0.15 | EI | Winters and Kiser, 1964 | RDSH |
8.28 ± 0.03 | PI | Vilesov and Kurbatov, 1961 | RDSH |
8.722 ± 0.010 | PE | Reutt, Wang, et al., 1986 | Vertical value; LBLHLM |
Appearance energy determinations
References
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics 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]
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]
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, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy S°liquid,1 bar Entropy of liquid at standard conditions (1 bar) ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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