Cyclopentadienylmolybdenumtricarbonyl bromide

Formula: C₈H₅BrMoO₃
Molecular weight: 324.99
IUPAC Standard InChI: InChI=1S/C5H5.3CO.BrH.Mo/c1-2-4-5-3-1;3*1-2;;/h1-5H;;;;1H;/q;;;;;+1/p-1
IUPAC Standard InChIKey: TZKHSYVISKXYTG-UHFFFAOYSA-M
CAS Registry Number: 12079-79-7
Chemical structure:
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Other names: Molybdenum, bromotricarbonyl(η5-2,4-cyclopentadien-1-yl)-; Molybdenum, bromotricarbonylcyclopentadienyl-; Bromotricarbonyl(η-cyclopentadienyl)molybdenum
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Reaction thermochemistry data

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Data compiled by: José A. Martinho Simões

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Individual Reactions

C₈H₆MoO₃ (cr) + (solution) = (solution) + Cyclopentadienylmolybdenumtricarbonyl bromide (cr)

By formula: C₈H₆MoO₃ (cr) + Br₂ (solution) = HBr (solution) + C₈H₅BrMoO₃ (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-35.8 ± 2.8	kcal/mol	N/A	Nolan, López de la Vega, et al., 1986	solvent: Carbon tetrachloride; The reaction enthalpy was calculated Nolan, López de la Vega, et al., 1986 from the experimental values for the enthalpies of the following reactions: Mo(Cp)(CO)3(H)(cr) + 2Br2(solution) = Mo(Cp)(CO)2(Br)3(solution) + HBr(solution) + CO(solution), -60.7 ± 2.0 kcal/mol, and Mo(Cp)(CO)3(Br)(cr) + Br2(solution) = Mo(Cp)(CO)2(Br)3(solution) + CO(solution), -24.9 ± 2.0 kcal/mol

C₁₆H₁₀Mo₂O₆ (cr) + (solution) = 2 Cyclopentadienylmolybdenumtricarbonyl bromide (cr)

By formula: C₁₆H₁₀Mo₂O₆ (cr) + Br₂ (solution) = 2C₈H₅BrMoO₃ (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-42.2 ± 4.1	kcal/mol	N/A	Nolan, López de la Vega, et al., 1986	solvent: Carbon tetrachloride; The reaction enthalpy was calculated Nolan, López de la Vega, et al., 1986 from the experimental values for the enthalpies of the following reactions: [Mo(Cp)(CO)3]2(cr) + 3Br2(solution) = 2Mo(Cp)(CO)2(Br)3(solution) + 2CO(solution), -92.0 ± 1.0 kcal/mol, and Mo(Cp)(CO)3(Br)(cr) + Br2(solution) = Mo(Cp)(CO)2(Br)3(solution) + CO(solution), -24.9 ± 2.0 kcal/mol

C₈H₆MoO₃ (solution) + (solution) = Cyclopentadienylmolybdenumtricarbonyl bromide (solution) + (solution)

By formula: C₈H₆MoO₃ (solution) + CBr₄ (solution) = C₈H₅BrMoO₃ (solution) + CHBr₃ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-34.4 ± 2.0	kcal/mol	RSC	Nolan, López de la Vega, et al., 1986	solvent: Tetrahydrofuran; The enthalpy of solution of Mo(Cp)(CO)3(H)(cr) was measured as 2.1 ± 0.1 kcal/mol Nolan, López de la Vega, et al., 1986, 2. Reaction temperature: 323 K

Cyclopentadienylmolybdenumtricarbonyl bromide (cr) + (solution) = C₇H₅Br₃MoO₂ (solution) + (solution)

By formula: C₈H₅BrMoO₃ (cr) + Br₂ (solution) = C₇H₅Br₃MoO₂ (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-24.9 ± 2.0	kcal/mol	RSC	Nolan, López de la Vega, et al., 1986	solvent: Carbon tetrachloride

Mass spectrum (electron ionization)

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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	Institute of Organic Chemistry, Novosibirsk, USSR 1988
NIST MS number	102475

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References

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Nolan, López de la Vega, et al., 1986
Nolan, S.P.; López de la Vega, R.; Hoff, C.D., J. Organometal. Chem., 1986, 315, 187. [all data]

Nolan, López de la Vega, et al., 1986, 2
Nolan, S.P.; López de la Vega, R.; Hoff, C.D., Organometallics, 1986, 5, 2529. [all data]

Notes

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Symbols used in this document:

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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NIST Chemistry WebBook, SRD 69