Chromium hexacarbonyl

Formula: C₆CrO₆
Molecular weight: 220.0567
IUPAC Standard InChI: InChI=1S/6CO.Cr/c6*1-2;
IUPAC Standard InChIKey: KOTQLLUQLXWWDK-UHFFFAOYSA-N
CAS Registry Number: 13007-92-6
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Chromium carbonyl; Chromcarbonyl; Chromium carbonyl (cr(co)6), (oc-6-11)-; Chromium carbonyl (Cr(CO)6); Hexacarbonylchromium; Cr(CO)6
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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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Gas phase thermochemistry data

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Data compiled by: José A. Martinho Simões

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-218. ± 20.	kcal/mol	AVG	N/A	Average of 9 values; Individual data points

Gas phase ion energetics data

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Data evaluated as indicated in comments:
HL - Edward P. Hunter and 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

Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	176.7	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	170.8	kcal/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
8.2	PE	Cooper, Green, et al., 1987	LBLHLM
8.24 ± 0.07	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
8.1	PE	Hubbard and Lichtenberger, 1982	LBLHLM
8.42 ± 0.03	EI	Michels, Flesch, et al., 1980	LLK
8.30 ± 0.05	EI	Paetzold and Abd-el-Mottaleb, 1975	LLK
8.20	EI	Muller, Fenderl, et al., 1971	LLK
8.2 ± 0.1	EI	Fischer, Kreiter, et al., 1971	LLK
8.142 ± 0.017	PI	Lloyd and Schlag, 1969	RDSH
8.40	PE	Hubbard and Lichtenberger, 1982	Vertical value; LBLHLM
8.40	PE	English, Plowman, et al., 1979	Vertical value; LLK
8.41	PE	Block and Fenske, 1977	Vertical value; LLK
8.40	PE	Head, Nixon, et al., 1975	Vertical value; LLK
8.40 ± 0.02	PE	Higginson, Lloyd, et al., 1973	Vertical value; LLK
8.40	PE	Caulton and Fenske, 1968	Vertical value; Unpublished result of W.C. Price; RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
CrC⁺	23.2 ± 0.3	?	EI	Bidinosti and McIntyre, 1967	RDSH
CCrO⁺	12.80 ± 0.10	5CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
CCrO⁺	14.03 ± 0.04	5CO	EI	Michels, Flesch, et al., 1980	LLK
CrCO⁺	14.12	5CO	EI	Junk and Svec, 1968	RDSH
CrCO⁺	13.6 ± 0.2	5CO	EI	Bidinosti and McIntyre, 1967	RDSH
CrCO⁺	14.9 ± 0.2	5CO	EI	Winters and Kiser, 1965	RDSH
CrCO⁺	13.3 ± 0.2	5CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₂CrO₂⁺	11.44 ± 0.13	4CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
C₂CrO₂⁺	12.51 ± 0.04	4CO	EI	Michels, Flesch, et al., 1980	LLK
CrC₂O₂⁺	12.56	4CO	EI	Junk and Svec, 1968	RDSH
CrC₂O₂⁺	11.9 ± 0.1	4CO	EI	Bidinosti and McIntyre, 1967	RDSH
CrC₂O₂⁺	13.1 ± 0.2	4CO	EI	Winters and Kiser, 1965	RDSH
CrC₂O₂⁺	11.6 ± 0.2	4CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₃CrO₃⁺	10.78 ± 0.14	3CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
C₃CrO₃⁺	11.35 ± 0.03	3CO	EI	Michels, Flesch, et al., 1980	LLK
CrC₃O₃⁺	~10.42	3CO	EI	Junk and Svec, 1968	RDSH
CrC₃O₃⁺	11.1 ± 0.2	3CO	EI	Bidinosti and McIntyre, 1967	RDSH
CrC₃O₃⁺	10.62 ± 0.15	3CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₄CrO₄⁺	9.95 ± 0.10	2CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
C₄CrO₄⁺	10.45 ± 0.03	2CO	EI	Michels, Flesch, et al., 1980	LLK
CrC₄O₄⁺	~9.52	2CO	EI	Junk and Svec, 1968	RDSH
CrC₄O₄⁺	9.6 ± 0.1	2CO	EI	Bidinosti and McIntyre, 1967	RDSH
CrC₄O₄⁺	9.97 ± 0.04	2CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₅CrO₅⁺	9.73 ± 0.24	CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
C₅CrO₅⁺	9.85 ± 0.03	CO	EI	Michels, Flesch, et al., 1980	LLK
CrC₅O₅⁺	~9.32	CO	EI	Junk and Svec, 1968	RDSH
CrC₅O₅⁺	9.0 ± 0.1	CO	EI	Bidinosti and McIntyre, 1967	RDSH
CrC₅O₅⁺	9.17 ± 0.04	CO	EI	Foffani, Pignataro, et al., 1965	RDSH
Cr⁺	14.13 ± 0.11	6CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
Cr⁺	15.36 ± 0.03	6CO	EI	Michels, Flesch, et al., 1980	LLK
Cr⁺	17.07	6CO	EI	Junk and Svec, 1968	RDSH
Cr⁺	15.1 ± 0.2	6CO	EI	Bidinosti and McIntyre, 1967	RDSH
Cr⁺	17.7 ± 0.3	6CO	EI	Winters and Kiser, 1965	RDSH
Cr⁺	14.7 ± 0.1	6CO	EI	Foffani, Pignataro, et al., 1965	RDSH
CrO⁺	23.5 ± 0.3	?	EI	Bidinosti and McIntyre, 1967	RDSH

References

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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]

Cooper, Green, et al., 1987
Cooper, G.; Green, J.C.; Payne, M.; Dobson, B.R.; Hillier, I.H., Photoelectron spectroscopy with variable photon energy: A study of the metal hexacarbonyls, M(CO)₆, Where M = CR, MO, and W., J. Am. Chem. Soc., 1987, 109, 3836. [all data]

Das, Nishimura, et al., 1985
Das, P.R.; Nishimura, T.; Meisels, G.G., Fragmentation of energy-selected hexacarbonylchromium ion, J. Phys. Chem., 1985, 89, 2808. [all data]

Hubbard and Lichtenberger, 1982
Hubbard, J.L.; Lichtenberger, D.L., Vibrational fine structure in the valence ionizations of transition-metal hexacarbonyls: New experimental indication of metal-to-carbonyl π bonding, J. Am. Chem. Soc., 1982, 104, 2132. [all data]

Michels, Flesch, et al., 1980
Michels, G.D.; Flesch, G.D.; Svec, H.J., Comparative mass spectrometry of the group 6B hexacarbonyls and pentacarbonyl thiocarbonyls, Inorg. Chem., 1980, 19, 479. [all data]

Paetzold and Abd-el-Mottaleb, 1975
Paetzold, R.; Abd-el-Mottaleb, S., Correlative studies of some spectroscopic and bonding parameters in octahedrally coordinated metal carbonyl complexes, J. Mol. Struct., 1975, 24, 357. [all data]

Muller, Fenderl, et al., 1971
Muller, J.; Fenderl, K.; Mertschenk, B., Die Donor-Akzeptor-Eigenschaften des Liganden Trifluorphosphin in Ubergangsmetallkomplexen, Chem. Ber., 1971, 104, 700. [all data]

Fischer, Kreiter, et al., 1971
Fischer, E.O.; Kreiter, C.G.; Kollmeier, H.J.; Muller, J.; Fischer, R.D., Ubergangsmetall- carben-komplexe. XXVII. Ringsubstituierte (methoxyphenylcarben)-pentacarbonylchrom(0)- komplexe, J. Organomet. Chem., 1971, 28, 237. [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]

English, Plowman, et al., 1979
English, A.M.; Plowman, K.R.; Butler, I.S.; Diemann, E.; Muller, A., He(I) photoelectron spectra of pentacarbonyl(selenocarbonyl)chromium(0) related complexes, Inorg. Chim. Acta, 1979, 32, 113. [all data]

Block and Fenske, 1977
Block, T.F.; Fenske, R.F., A photoelectron spectroscopic study of some pentacarbonylchromium carbene complexes, J. Am. Chem. Soc., 1977, 99, 4321. [all data]

Head, Nixon, et al., 1975
Head, R.A.; Nixon, J.F.; Sharp, G.J.; Clark, R.J., Photoelectron spectroscopic study of metal trifluorophosphine and hydridotrifluorophosphine complexes, J. Chem. Soc. Dalton Trans., 1975, 2054. [all data]

Higginson, Lloyd, et al., 1973
Higginson, B.R.; Lloyd, D.R.; Burroughs, P.; Gibson, D.M.; Orchard, A.F., Photoelectron studies of metal carbonyls. Part 2. The valence region photoelectron spectra of the Group VIA hexacarbonyls, J. Chem. Soc. Faraday Trans. 2, 1973, 1659. [all data]

Caulton and Fenske, 1968
Caulton, K.G.; Fenske, R.F., Electronic structure and bonding in V(CO)₆^-, Cr(CO)₆, and Mn(CO)₆⁺, Inorg. Chem., 1968, 7, 1273. [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]

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]

Winters and Kiser, 1965
Winters, R.E.; Kiser, R.W., Mass spectrometric studies of chromium, molybdenum, and tungsten hexacarbonyls, Inorg. Chem., 1965, 4, 157. [all data]

Foffani, Pignataro, et al., 1965
Foffani, A.; Pignataro, S.; Cantone, B.; Grasso, F., Mass spectra of metal hexacarbonyls, Z. Physik. Chem. (Frankfurt), 1965, 45, 79. [all data]

Notes

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Symbols used in this document:

AE Appearance energy

Δ_fH°_gas Enthalpy of formation of gas at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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AE	Appearance energy
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions