Nickel tetracarbonyl

Formula: C₄NiO₄
Molecular weight: 170.7338
IUPAC Standard InChI: InChI=1S/4CO.Ni/c4*1-2;
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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Other data available:
Data at other public NIST sites:
- Gas Phase Kinetics Database
- X-ray Photoelectron Spectroscopy Database, version 5.0
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Reaction thermochemistry data

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Data compiled by: José A. Martinho Simões

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Individual Reactions

Nickel tetracarbonyl (g) = 4 (g) + (cr)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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.

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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.

4 (g) + (cr) = Nickel tetracarbonyl (g)

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-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) = Nickel tetracarbonyl (g) + (g)

By formula: C₉FeNiO₉ (g) = C₄NiO₄ (g) + C₅FeO₅ (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.01	kcal/mol	EqG	Baev and Fedulova, 1983	Temperature range: 293-313 K

Gas phase ion energetics data

Go To: Top, Reaction thermochemistry data, References, Notes

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

Ion	AE (eV)	Other Products	Method	Reference	Comment
NiC⁺	22.1 ± 0.3	?	EI	Schildcrout, Pressley, et al., 1967	RDSH
NiC⁺	24.2 ± 0.2	?	EI	Bidinosti and McIntyre, 1967	RDSH
CONi⁺	11.80 ± 0.16	3CO	END/DER	Khan, Steele, et al., 1995	LL
CONi⁺	12.6 ± 0.2	3CO	EI	Clements and Sale, 1976	LLK
NiCO⁺	11.7 ± 0.1	3CO	PI	Distefano, 1970	RDSH
NiCO⁺	12.84	3CO	EI	Junk and Svec, 1968	RDSH
NiCO⁺	12.17 ± 0.15	3CO	EI	Schildcrout, Pressley, et al., 1967	RDSH
NiCO⁺	12.96 ± 0.10	3CO	EI	Bidinosti and McIntyre, 1967	RDSH
NiCO⁺	13.5 ± 0.2	3CO	EI	Winters and Kiser, 1964	RDSH
C₂⁺	40. ± 2.	?	EI	Schildcrout, Pressley, et al., 1967	RDSH
NiC₂⁺	30. ± 1.	?	EI	Schildcrout, Pressley, et al., 1967	RDSH
NiC₂O⁺	20.6 ± 0.3	?	EI	Schildcrout, Pressley, et al., 1967	RDSH
C₂O₂Ni⁺	10.05 ± 0.11	2CO	END/DER	Khan, Steele, et al., 1995	LL
C₂O₂Ni⁺	10.6 ± 0.2	2CO	EI	Clements and Sale, 1976	LLK
NiC₂O₂⁺	10.1 ± 0.1	2CO	PI	Distefano, 1970	RDSH
NiC₂O₂⁺	10.63	2CO	EI	Junk and Svec, 1968	RDSH
NiC₂O₂⁺	10.21 ± 0.15	2CO	EI	Schildcrout, Pressley, et al., 1967	RDSH
NiC₂O₂⁺	10.48 ± 0.05	2CO	EI	Bidinosti and McIntyre, 1967	RDSH
NiC₂O₂⁺	10.7 ± 0.2	2CO	EI	Winters and Kiser, 1964	RDSH
C₂O⁺	32. ± 1.	?	EI	Schildcrout, Pressley, et al., 1967	RDSH
C₂O₂⁺	21.6 ± 0.5	?	EI	Schildcrout, Pressley, et al., 1967	RDSH
NiC₃O₂⁺	20.1 ± 0.5	?	EI	Schildcrout, Pressley, et al., 1967	RDSH
C₃O₃Ni⁺	9.07 ± 0.08	CO	END/DER	Khan, Steele, et al., 1995	LL
C₃O₃Ni⁺	9.5 ± 0.2	CO	EI	Clements and Sale, 1976	LLK
NiC₃O₃⁺	8.77 ± 0.02	CO	PI	Distefano, 1970	RDSH
NiC₃O₃⁺	9.34	CO	EI	Junk and Svec, 1968	RDSH
NiC₃O₃⁺	8.89 ± 0.15	CO	EI	Schildcrout, Pressley, et al., 1967	RDSH
NiC₃O₃⁺	9.22 ± 0.10	CO	EI	Bidinosti and McIntyre, 1967	RDSH
NiC₃O₃⁺	9.36 ± 0.15	CO	EI	Winters and Kiser, 1964	RDSH
Ni⁺	13.63 ± 0.17	4CO	END/DER	Khan, Steele, et al., 1995	LL
Ni⁺	15.8 ± 0.2	4CO	EI	Clements and Sale, 1976	LLK
Ni⁺	13.8 ± 0.1	4CO	PI	Distefano, 1970	RDSH
Ni⁺	15.51	4CO	EI	Junk and Svec, 1968	RDSH
Ni⁺	14.45 ± 0.15	4CO	EI	Schildcrout, Pressley, et al., 1967	RDSH
Ni⁺	15.1 ± 0.3	4CO	EI	Bidinosti and McIntyre, 1967	RDSH
Ni⁺	16.0 ± 0.3	4CO	EI	Winters and Kiser, 1964	RDSH
NiO⁺	26. ± 1.	?	EI	Schildcrout, Pressley, et al., 1967	RDSH

References

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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]

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]

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

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Symbols used in this document:

AE Appearance energy

IE (evaluated) Recommended ionization energy

Δ_rH° Enthalpy of reaction at standard conditions

Δ_rS° Entropy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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AE	Appearance energy
IE (evaluated)	Recommended ionization energy
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions