Molybdenum hexacarbonyl

Formula: C₆MoO₆
Molecular weight: 264.02
IUPAC Standard InChI: InChI=1S/6CO.Mo/c6*1-2;
IUPAC Standard InChIKey: KMKBZNSIJQWHJA-UHFFFAOYSA-N
CAS Registry Number: 13939-06-5
Chemical structure:
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Other names: Molybdenum carbonyl (Mo(CO)6), (OC-6-11)-; Molybdenum carbonyl (Mo(CO)6); Hexacarbonyl molybdenum; Mo(CO)6; Molybdenum carbonyl
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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)	182.3	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	176.4	kcal/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
8.25	PE	Cooper, Green, et al., 1987	LBLHLM
8.2	PE	Hubbard and Lichtenberger, 1982	LBLHLM
8.46 ± 0.01	EI	Michels, Flesch, et al., 1980	LLK
8.50 ± 0.05	EI	Paetzold and Abd-el-Mottaleb, 1975	LLK
8.227 ± 0.011	PI	Lloyd and Schlag, 1969	RDSH
8.43 ± 0.05	EI	Junk and Svec, 1968	RDSH
8.46 ± 0.08	EI	Bidinosti and McIntyre, 1967	RDSH
8.23 ± 0.12	EI	Winters and Kiser, 1965	RDSH
8.30 ± 0.03	EI	Foffani, Pignataro, et al., 1965	RDSH
8.12 ± 0.03	PI	Vilesov and Kurbatov, 1961	RDSH
8.45	PE	Hubbard and Lichtenberger, 1982	Vertical value; LBLHLM
8.50	PE	Head, Nixon, et al., 1975	Vertical value; LLK
8.50 ± 0.02	PE	Higginson, Lloyd, et al., 1973	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
MoC⁺	24. ± 1.	?	EI	Bidinosti and McIntyre, 1967	RDSH
MoC⁺	27.2 ± 0.4	?	EI	Winters and Kiser, 1965	RDSH
CMoO⁺	16.52 ± 0.03	5CO	EI	Michels, Flesch, et al., 1980	LLK
MoCO⁺	15.61	5CO	EI	Junk and Svec, 1968	RDSH
MoCO⁺	15.7 ± 0.2	5CO	EI	Bidinosti and McIntyre, 1967	RDSH
MoCO⁺	18.1 ± 0.3	5CO	EI	Winters and Kiser, 1965	RDSH
MoCO⁺	15.8 ± 0.06	5CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₂MoO₂⁺	14.86 ± 0.02	4CO	EI	Michels, Flesch, et al., 1980	LLK
MoC₂O₂⁺	14.76	4CO	EI	Junk and Svec, 1968	RDSH
MoC₂O₂⁺	14.5 ± 0.1	4CO	EI	Bidinosti and McIntyre, 1967	RDSH
MoC₂O₂⁺	15.6 ± 0.3	4CO	EI	Winters and Kiser, 1965	RDSH
MoC₂O₂⁺	13.9 ± 0.3	4CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₃MoO₃⁺	13.29 ± 0.02	3CO	EI	Michels, Flesch, et al., 1980	LLK
MoC₃O₃⁺	13.18	3CO	EI	Junk and Svec, 1968	RDSH
MoC₃O₃⁺	12.8 ± 0.1	3CO	EI	Bidinosti and McIntyre, 1967	RDSH
MOC₃O₃⁺	13.7 ± 0.3	3CO	EI	Winters and Kiser, 1965	RDSH
MoC₃O₃⁺	12.36 ± 0.12	3CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₄MoO₄⁺	11.61 ± 0.02	2CO	EI	Michels, Flesch, et al., 1980	LLK
MoC₄O₄⁺	10.72	2CO	EI	Junk and Svec, 1968	RDSH
MoC₄O₄⁺	10.63 ± 0.15	2CO	EI	Bidinosti and McIntyre, 1967	RDSH
MoC₄O₄⁺	11.9 ± 0.2	2CO	EI	Winters and Kiser, 1965	RDSH
MoC₄O₄⁺	11.28 ± 0.14	2CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₅MoO₅⁺	10.02 ± 0.02	CO	EI	Michels, Flesch, et al., 1980	LLK
MoC₅O₅⁺	9.14	CO	EI	Junk and Svec, 1968	RDSH
MoC₅O₅⁺	9.4 ± 0.1	CO	EI	Bidinosti and McIntyre, 1967	RDSH
MoC₅O₅⁺	9.80 ± 0.15	CO	EI	Winters and Kiser, 1965	RDSH
MoC₅O₅⁺	9.64 ± 0.05	CO	EI	Foffani, Pignataro, et al., 1965	RDSH
Mo⁺	18.24 ± 0.06	6CO	EI	Michels, Flesch, et al., 1980	LLK
Mo⁺	19.63	6CO	EI	Junk and Svec, 1968	RDSH
Mo⁺	18.6 ± 0.2	6CO	EI	Bidinosti and McIntyre, 1967	RDSH
Mo⁺	20.7 ± 0.5	6CO	EI	Winters and Kiser, 1965	RDSH
Mo⁺	18.3 ± 0.3	6CO	EI	Foffani, Pignataro, et al., 1965	RDSH
MoO⁺	24. ± 1.	?	EI	Bidinosti and McIntyre, 1967	RDSH

References

Go To: Top, Gas phase ion energetics data, Notes

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]

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]

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]

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, 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]

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]

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]

Notes

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Symbols used in this document:

AE Appearance energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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