Tungsten hexacarbonyl

Formula: C₆O₆W
Molecular weight: 351.90
IUPAC Standard InChI: InChI=1S/6CO.W/c6*1-2;
IUPAC Standard InChIKey: FQNHWXHRAUXLFU-UHFFFAOYSA-N
CAS Registry Number: 14040-11-0
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: Tungsten carbonyl (W(CO)6), (OC-6-11)-; Hexacarbonyltungsten; Tungsten carbonyl; W(CO)6; Tungsten carbonyl (W(CO)6)
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Phase change data

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Data compiled as indicated in comments:
AC - William E. Acree, Jr., James S. Chickos
MS - José A. Martinho Simões

Quantity	Value	Units	Method	Reference	Comment
Δ_subH°	17.5	kcal/mol	C	Adedeji, Lalage, et al., 1975	AC
Δ_subH°	18.3 ± 0.31	kcal/mol	CC-SB	Pilcher, Ware, et al., 1975	Other values for the enthalpy of sublimation have been reported: 17.5 ± 0.2 kcal/mol Adedeji, Brown, et al., 1975, 17.7 ± 1.0 kcal/mol Hieber and Romberg, 1935, 16.7 ± 1.0 kcal/mol Rezukhina and Shvyrev, 1952, and 18.9 ± 0.26 kcal/mol Daamen, Ernsting, et al., 1979 Boxhoorn, Ernsting, et al., 1980. See also Pilcher, Ware, et al., 1975; MS

Enthalpy of sublimation

Δ_subH (kcal/mol)	Temperature (K)	Method	Reference	Comment
18.6	276.	TE	Garner, Chandra, et al., 1995	Based on data from 265. to 288. K.; AC
17.9 ± 0.31	338. to 423.	N/A	Baev, 1993	AC
17.8	348.	A	Stephenson and Malanowski, 1987	Based on data from 333. to 433. K.; AC
18.9 ± 0.26	271.	ME	Boxhoorn, Ernsting, et al., 1980, 2	Based on data from 250. to 292. K. See also Daamen, Ernsting, et al., 1979, 2.; AC
16.7	339. to 410.	N/A	Rezukhina and Shvyrev, 1952	AC

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)	181.2	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	175.3	kcal/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
8.0	PE	Cooper, Green, et al., 1987	LBLHLM
8.2	PE	Hubbard and Lichtenberger, 1982	LBLHLM
8.60 ± 0.02	EI	Michels, Flesch, et al., 1980	LLK
8.242 ± 0.006	PI	Lloyd and Schlag, 1969	RDSH
8.48 ± 0.05	EI	Junk and Svec, 1968	RDSH
8.5 ± 0.1	EI	Bidinosti and McIntyre, 1967	RDSH
8.56 ± 0.13	EI	Winters and Kiser, 1965	RDSH
8.46 ± 0.02	EI	Foffani, Pignataro, et al., 1965	RDSH
8.18 ± 0.03	PI	Vilesov and Kurbatov, 1961	RDSH
8.59	PE	Hubbard and Lichtenberger, 1982	Vertical value; LBLHLM
8.56	PE	Head, Nixon, et al., 1975	Vertical value; LLK
8.30 ± 0.02	PE	Higginson, Lloyd, et al., 1973	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
COW⁺	18.36 ± 0.06	5CO	EI	Michels, Flesch, et al., 1980	LLK
COW⁺	18.51	5CO	EI	Junk and Svec, 1968	RDSH
COW⁺	18.7 ± 0.3	5CO	EI	Bidinosti and McIntyre, 1967	RDSH
COW⁺	20.2 ± 0.3	5CO	EI	Winters and Kiser, 1965	RDSH
COW⁺	18.5 ± 0.16	5CO	EI	Foffani, Pignataro, et al., 1965	RDSH
WC⁺	28.8 ± 0.5	?	EI	Winters and Kiser, 1965	RDSH
C₂OW⁺	25.9 ± 0.6	?	EI	Winters and Kiser, 1965	RDSH
C₂O₂W⁺	16.29 ± 0.04	4CO	EI	Michels, Flesch, et al., 1980	LLK
C₂O₂W⁺	16.08	4CO	EI	Junk and Svec, 1968	RDSH
C₂O₂W⁺	15.8 ± 0.3	4CO	EI	Bidinosti and McIntyre, 1967	RDSH
C₂O₂W⁺	17.6 ± 0.2	4CO	EI	Winters and Kiser, 1965	RDSH
C₂O₂W⁺	16.07 ± 0.04	4CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₃O₃W⁺	14.06 ± 0.02	3CO	EI	Michels, Flesch, et al., 1980	LLK
C₃O₃W⁺	13.87	3CO	EI	Junk and Svec, 1968	RDSH
C₃O₃W⁺	13.70 ± 0.15	3CO	EI	Bidinosti and McIntyre, 1967	RDSH
C₃O₃W⁺	14.9 ± 0.2	3CO	EI	Winters and Kiser, 1965	RDSH
C₃O₃W⁺	13.60 ± 0.02	3CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₄O₄W⁺	12.22 ± 0.03	2CO	EI	Michels, Flesch, et al., 1980	LLK
C₄O₄W⁺	12.05	2CO	EI	Junk and Svec, 1968	RDSH
C₄O₄W⁺	11.93 ± 0.15	2CO	EI	Bidinosti and McIntyre, 1967	RDSH
C₄O₄W⁺	12.7 ± 0.2	2CO	EI	Winters and Kiser, 1965	RDSH
C₄O₄W⁺	11.82 ± 0.02	2CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₅O₅W⁺	10.30 ± 0.03	CO	EI	Michels, Flesch, et al., 1980	LLK
C₅O₅W⁺	~9.21	CO	EI	Junk and Svec, 1968	RDSH
C₅O₅W⁺	9.9 ± 0.1	CO	EI	Bidinosti and McIntyre, 1967	RDSH
C₅O₅W⁺	9.80 ± 0.17	CO	EI	Winters and Kiser, 1965	RDSH
C₅O₅W⁺	9.97 ± 0.04	CO	EI	Foffani, Pignataro, et al., 1965	RDSH
W⁺	21.01 ± 0.05	6CO	EI	Michels, Flesch, et al., 1980	LLK
W⁺	22.25	6CO	EI	Junk and Svec, 1968	RDSH
W⁺	21.7 ± 0.3	6CO	EI	Bidinosti and McIntyre, 1967	RDSH
W⁺	22.9 ± 0.6	6CO	EI	Winters and Kiser, 1965	RDSH
W⁺	20.6 ± 0.2	6CO	EI	Foffani, Pignataro, et al., 1965	RDSH

Mass spectrum (electron ionization)

Go To: Top, Phase change data, Gas phase ion energetics data, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Owner	NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY
NIST MS number	62145

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References

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes

Adedeji, Lalage, et al., 1975
Adedeji, Festus A.; Lalage, D.; Brown, S.; Connor, Joseph A.; Leung, May L.; Paz-Andrade, I. Maria; Skinner, Henry A., Thermochemistry of arene chromium tricarbonyls and the strenghts of arene-chromium bonds, Journal of Organometallic Chemistry, 1975, 97, 2, 221-228, https://doi.org/10.1016/S0022-328X(00)89468-1 . [all data]

Pilcher, Ware, et al., 1975
Pilcher, G.; Ware, M.J.; Pittam, D.A., J. Less-Common Met., 1975, 42, 223. [all data]

Adedeji, Brown, et al., 1975
Adedeji, F.A.; Brown, D.L.S.; Connor, J.A.; Leung, M.; Paz-Andrade, I.M.; Skinner, H.A., J. Organometal. Chem., 1975, 97, 221. [all data]

Hieber and Romberg, 1935
Hieber, W.; Romberg, E., Z. Anorg. Allg. Chem., 1935, 221, 321. [all data]

Rezukhina and Shvyrev, 1952
Rezukhina, T.N.; Shvyrev, V.V., Vestn. Moskov. Univ., 1952, 7, 41. [all data]

Daamen, Ernsting, et al., 1979
Daamen, H.; Ernsting, J.M.; Oskam, A., Thermochim. Acta, 1979, 33, 217. [all data]

Boxhoorn, Ernsting, et al., 1980
Boxhoorn, G.; Ernsting, J.M.; Stufkens, D.J.; Oskam, A., Thermochim. Acta, 1980, 42, 315. [all data]

Garner, Chandra, et al., 1995
Garner, M.L.; Chandra, D.; Lau, K.H., Low-temperature vapor pressures of W-, Cr-, and Co-carbonyls, JPE, 1995, 16, 1, 24-29, https://doi.org/10.1007/BF02646245 . [all data]

Baev, 1993
Baev, A.K., Thermodynamic properties of the mixtures of chromium and tungsten hexacarbonyls, Zh. Fiz. Khim., 1993, 67, 12, 2399. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Boxhoorn, Ernsting, et al., 1980, 2
Boxhoorn, G.; Ernsting, J.M.; Stufkens, D.J.; Oskam, A., Vapour pressure measurements on M(CO)5L complexes (M «58875» Cr, W; L «58875» CO, P(OØ)3, PØ3, PMe3, NMe3 and pyridazine), Thermochimica Acta, 1980, 42, 3, 315-321, https://doi.org/10.1016/0040-6031(80)85092-1 . [all data]

Daamen, Ernsting, et al., 1979, 2
Daamen, H.; Ernsting, J.M.; Oskam, A., Vapour pressure measurements on M(CO)5L (M = Cr, Mo, W; L = piperidine, pyridine, pyrazine, pyrazole, thiazole), Thermochimica Acta, 1979, 33, 217-223, https://doi.org/10.1016/0040-6031(79)87044-6 . [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]

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]

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

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

Symbols used in this document:

AE Appearance energy

Δ_subH Enthalpy of sublimation

Δ_subH° Enthalpy of sublimation at standard conditions
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