Benzenechromiumtricarbonyl

• Formula: C₉H₆CrO₃
• Molecular weight: 214.1382
• IUPAC Standard InChI: InChI=1S/C6H6.3CO.Cr/c1-2-4-6-5-3-1;3*1-2;/h1-6H;;;; Copy

  
• IUPAC Standard InChIKey: WVSBQYMJNMJHIM-UHFFFAOYSA-N Copy
• CAS Registry Number: 12082-08-5
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: Chromium, (η6-benzene)tricarbonyl-; Chromium, (benzene)tricarbonyl-; η6-Benzenetricarbonylchromium; π-Benzenechromium tricarbonyl; π-Benzenetricarbonylchromium; (Benzene)tricarbonylchromium; Benchrotrene; Benzene-chromium carbonyl complex; Benzenechromotricarbonyl; Benzenetricarbonyl chromium(0); Tricarbonylbenzene chromium; Benzentrikarbonylchromium
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• Information on this page:
  • Gas phase thermochemistry data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
• 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 compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: José A. Martinho Simões

Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

 (solution) +  (solution) = C₁₅H₂₂CrO₂ (solution) +  (solution)

By formula: C₉H₆CrO₃ (solution) + C₇H₁₆ (solution) = C₁₅H₂₂CrO₂ (solution) + CO (solution)

C₉H₅CrO₃^- +  =

By formula: C₉H₅CrO₃^- + H⁺ = C₉H₆CrO₃

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

C₉H₅CrO₃^- +  =

By formula: C₉H₅CrO₃^- + H⁺ = C₉H₆CrO₃

References

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

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Martinho Simões
Martinho Simões, J.A., Private communication (see http://webbook.nist.gov/chemistry/om/). [all data]

Burkey, 1990
Burkey, T.J., J. Am. Chem. Soc., 1990, 112, 8329. [all data]

Lane and Squires, 1985
Lane, K.R.; Squires, R.R., Formation of HCr(CO)₃^- from the remarkable reaction of hydride ion with benzenechromium tricarbonyl, J. Am. Chem. Soc., 1985, 107, 6403. [all data]

Kobayashi, Kobayashi, et al., 1973
Kobayashi, H.; Kobayashi, M.; Kaizu, Y., Molecular complexes of arenetricarbonylchromium, Bull. Chem. Soc. Jpn., 1973, 46, 3109. [all data]

Gilbert, Leach, et al., 1973
Gilbert, J.R.; Leach, W.P.; Miller, J.R., Ionisation appearance potential measurements in arene chromium tricarbonyls, J. Organomet. Chem., 1973, 49, 219. [all data]

Gaivoronskii, Larin, et al., 1973
Gaivoronskii, P.E.; Larin, N.V.; Artemov, A.N.; Shushunov, N.V., Study of arenechromium tricarbonyl complexes by mass spectrometry, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1973, 22, 2557, In original 2618. [all data]

Muller and Goser, 1969
Muller, J.; Goser, P., Massenspektroskopische Untersuchungen an substituierten Benzol-chromtricarbonyl- Komplexen, Chem. Ber., 1969, 102, 3314. [all data]

Huttner and Fischer, 1967
Huttner, G.; Fischer, E.O., Uber Aromatenkomplexe von Metallen. XCVIII. Spectroskopische Untersuchungen an Charge-Transfer-Komplexen von Aromaten-Chrom Tricarbonylen mit 1,3,5-Trinitrobenzol, J. Organometal. Chem., 1967, 8, 299. [all data]

Guest, Hillier, et al., 1975
Guest, M.F.; Hillier, I.H.; Higginson, B.R.; Lloyd, D.R., The electronic structure of transition metal complexes containing organic ligands II. Low energy photoelectron spectra and ab initio SCF MO calculations of dibenzene chromium and benzene chromium tricarbonyl, Mol. Phys., 1975, 29, 113. [all data]

Pignataro and Lossing, 1967
Pignataro, S.; Lossing, F.P., Mass spectra and ionization potentials of C₆H₆CrC₆H₆ and C₆H₆Cr(CO)₃, J. Organometal. Chem., 1967, 10, 531. [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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