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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Reaction thermochemistry data

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Data compiled as indicated in comments:
MS - José A. Martinho Simões
B - John E. Bartmess

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Individual Reactions

Molybdenum hexacarbonyl (solution) = C₅MoO₅ (solution) + (solution)

By formula: C₆MoO₆ (solution) = C₅MoO₅ (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	31.7 ± 1.4	kcal/mol	KinS	Graham and Angelici, 1967	solvent: Decalin; The reaction enthalpy and entropy were identified with the enthalpy and entropy of activation for the reaction of Mo(CO)6(solution) with PBu3(solution).; MS
Δ_rH°	30.21	kcal/mol	KinS	Werner and Prinz, 1966	solvent: n-Decane+cyclohexane mixture; The reaction enthalpy and entropy were identified with the enthalpy and entropy of activation for the reactions of Mo(CO)6(solution) with a phosphine and an amine. The results were quoted from Graham and Angelici, 1967.; MS

Molybdenum hexacarbonyl (g) = C₅MoO₅ (g) + (g)

By formula: C₆MoO₆ (g) = C₅MoO₅ (g) + CO (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	34.9 ± 5.0	kcal/mol	KinG	Ganske and Rosenfeld, 1990	MS
Δ_rH°	40.5 ± 3.0	kcal/mol	LPHP	Lewis, Golden, et al., 1984	The reaction enthalpy at 298 K relies on an activation energy of 39.01 kcal/mol and assumes a negligible activation barrier for product recombination. The enthalpy of formation relies on -218.8 ± 0.50 kcal/mol for the enthalpy of formation of Mo(CO)6(g); MS
Δ_rH°	30.21	kcal/mol	KinG	Cetini and Gambino, 1963	Please also see Graham and Angelici, 1967. The reaction enthalpy and entropy were identified with the enthalpy and entropy of activation for the reaction of Mo(CO)6(g) with CO(g) Cetini and Gambino, 1963. The results were quoted from Graham and Angelici, 1967.; MS

Molybdenum hexacarbonyl (solution) + (solution) = C₁₂H₁₆MoO₅ (solution) + (solution)

By formula: C₆MoO₆ (solution) + C₇H₁₆ (solution) = C₁₂H₁₆MoO₅ (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	32.3 ± 2.9	kcal/mol	PAC	Johnson, Popov, et al., 1991	solvent: Heptane; The reaction enthalpy relies on 0.67 for the quantum yield of CO dissociation.; MS
Δ_rH°	31.8 ± 1.3	kcal/mol	PAC	Morse, Parker, et al., 1989	solvent: Heptane; The reaction enthalpy relies on 0.67 for the quantum yield of CO dissociation; MS

Molybdenum hexacarbonyl (cr) = 6 (g) + (cr)

By formula: C₆MoO₆ (cr) = 6CO (g) + Mo (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	77.89 ± 0.36	kcal/mol	TD-HZC	Barnes, Pilcher, et al., 1974	Please also see Pedley and Rylance, 1977 and Tel'noi and Rabinovich, 1977.; MS
Δ_rH°	71.0 ± 1.0	kcal/mol	TD-HFC	Connor, Skinner, et al., 1972	Please also see Pedley and Rylance, 1977 and Tel'noi and Rabinovich, 1977.; MS

+ Molybdenum hexacarbonyl = ( • )

By formula: H^- + C₆MoO₆ = (H^- • C₆MoO₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	44.0 ± 4.0	kcal/mol	N/A	Lane and Squires, 1988	gas phase; Hydride affinity between CH2=O and PhCH=O; B

Molybdenum hexacarbonyl (cr) + 3 (g) = C₁₈H₁₅MoN₃O₃ (cr) + 3 (g)

By formula: C₆MoO₆ (cr) + 3C₄H₄N₂ (g) = C₁₈H₁₅MoN₃O₃ (cr) + 3CO (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-12.0 ± 1.7	kcal/mol	HFC	Adedeji, Connor, et al., 1978	MS

C₁₀H₅MoNO₅ (cr) + (g) = Molybdenum hexacarbonyl (g) + (g)

By formula: C₁₀H₅MoNO₅ (cr) + CO (g) = C₆MoO₆ (g) + C₄H₄N₂ (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14. ± 0.7	kcal/mol	DSC	Daamen, van der Poel, et al., 1979	MS

Molybdenum hexacarbonyl (g) = C₃MoO₃ (g) + 3 (g)

By formula: C₆MoO₆ (g) = C₃MoO₃ (g) + 3CO (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	105. ± 10.	kcal/mol	MBPS	Venkataraman, Hou, et al., 1990	MS

Mass spectrum (electron ionization)

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

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

Spectrum

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Additional Data

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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	60913

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References

Go To: Top, Reaction thermochemistry data, Mass spectrum (electron ionization), Notes

Graham and Angelici, 1967
Graham, J.R.; Angelici, R.J., Inorg. Chem., 1967, 6, 2082. [all data]

Werner and Prinz, 1966
Werner, H.; Prinz, R., Chem. Ber., 1966, 99, 3582. [all data]

Ganske and Rosenfeld, 1990
Ganske, J.A.; Rosenfeld, R.N., J. Phys. Chem., 1990, 94, 4315. [all data]

Lewis, Golden, et al., 1984
Lewis, K.E.; Golden, D.M.; Smith, G.P., Organometallic bond dissociation energies: Laser pyrolysis of Fe(CO)₅, Cr(CO)₆, Mo(CO)₆, and W(CO)₆, J. Am. Chem. Soc., 1984, 106, 3905. [all data]

Cetini and Gambino, 1963
Cetini, G.; Gambino, O., Atti Accad. Sci. Torino, Classe Sci. Fis. Mat. Nat., 1963, 97, 757. [all data]

Johnson, Popov, et al., 1991
Johnson, F.P.A.; Popov, V.K.; George, M.W.; Bagratashvili, V.N.; Poliakoff, M.; Turner, J.J., Mendeleev Commun., 1991, 145.. [all data]

Morse, Parker, et al., 1989
Morse, J.M., Jr.; Parker, G.H.; Burkey, T.J., Organometallics, 1989, 8, 2471. [all data]

Barnes, Pilcher, et al., 1974
Barnes, D.S.; Pilcher, G.; Pittam, D.A.; Skinner, H.A.; Todd, D.; Virmani, Y., J. Less-Common Met., 1974, 36, 177. [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]

Tel'noi and Rabinovich, 1977
Tel'noi, V.I.; Rabinovich, I.B., Russ. Chem. Rev., 1977, 46, 689. [all data]

Connor, Skinner, et al., 1972
Connor, J.A.; Skinner, H.A.; Virmani, Y., Microcalorimetric studies. Thermal decomposition and iodination of metal carbonyls, J. Chem. Soc., Faraday Trans. 1, 1972, 68, 0, 1754, https://doi.org/10.1039/f19726801754 . [all data]

Lane and Squires, 1988
Lane, K.R.; Squires, R.R., Hydride Transfer to Transition Metal Carbonyls in the Gas Phase. Formation and Relative Stabilities of Anionic Formyl Complexes, Polyhedron, 1988, 7, 16-17, 1609, https://doi.org/10.1016/S0277-5387(00)81786-6 . [all data]

Adedeji, Connor, et al., 1978
Adedeji, F.A.; Connor, J.A.; Demain, C.P.; Martinho Simões, J.A.; Skinner, H.A.; Zafarani- Moattar, M.T., J. Organometal. Chem., 1978, 149, 333. [all data]

Daamen, van der Poel, et al., 1979
Daamen, H.; van der Poel, H.; Stufkens, D.J.; Oskam, A., Thermochim. Acta, 1979, 34, 69. [all data]

Venkataraman, Hou, et al., 1990
Venkataraman, B.; Hou, H.; Zhang, Z.; Chen, S.; Bandukwalla, G.; Vernon, M., J. Chem. Phys., 1990, 92, 5338. [all data]

Notes

Go To: Top, Reaction thermochemistry data, Mass spectrum (electron ionization), References

Symbols used in this document:

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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