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;;;;
IUPAC Standard InChIKey: WVSBQYMJNMJHIM-UHFFFAOYSA-N
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:
Other data available:
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 compiled by: José A. Martinho Simões

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-350.3 ± 9.4	kJ/mol	Review	Martinho Simões

Condensed phase thermochemistry data

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Data compiled as indicated in comments:
MS - José A. Martinho Simões
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_solid	-441.5 ± 8.4	kJ/mol	Review	Martinho Simões	MS
Quantity	Value	Units	Method	Reference	Comment
S°_{solid,1 bar}	267.4	J/mol*K	N/A	Chhor, Pommier, et al., 1981	DH

Constant pressure heat capacity of solid

C_p,solid (J/mol*K)	Temperature (K)	Reference	Comment
238.1	298.15	Chhor, Pommier, et al., 1981	T = 5 to 300 K.; DH

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

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

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

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	137.2 ± 1.3	kJ/mol	PAC	Burkey, 1990	solvent: Heptane; The reaction enthalpy relies on 0.72 for the quantum yield of CO dissociation; MS

C₉H₅CrO₃^- + = Benzenechromiumtricarbonyl

By formula: C₉H₅CrO₃^- + H⁺ = C₉H₆CrO₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1554. ± 21.	kJ/mol	IMRB	Lane and Squires, 1985	gas phase; B

Gas phase ion energetics data

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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

IE (eV)	Method	Reference	Comment
7.28	CTS	Kobayashi, Kobayashi, et al., 1973	LLK
6.7 ± 0.1	EI	Gilbert, Leach, et al., 1973	LLK
7.0 ± 0.2	EI	Gaivoronskii, Larin, et al., 1973	LLK
7.3 ± 0.1	EI	Muller and Goser, 1969	RDSH
7.41 ± 0.06	CTS	Huttner and Fischer, 1967	RDSH
7.42 ± 0.03	PE	Guest, Hillier, et al., 1975	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₅H₅Cr⁺	10.3 ± 0.1	3CO	EI	Gilbert, Leach, et al., 1973	LLK
C₅H₅Cr⁺	9.0 ± 0.2	3CO	EI	Gaivoronskii, Larin, et al., 1973	LLK
C₆H₆⁺	9.5 ± 0.1	?	EI	Gilbert, Leach, et al., 1973	LLK
C₆H₆Cr⁺	10.5 ± 0.2	3CO	EI	Muller and Goser, 1969	RDSH
C₆H₆Cr⁺	10.8 ± 0.2	3CO	EI	Pignataro and Lossing, 1967	RDSH
C₇H₆OCr⁺	7.9 ± 0.2	2CO	EI	Gaivoronskii, Larin, et al., 1973	LLK
C₇H₆OCr⁺	8.5 ± 0.1	2CO	EI	Muller and Goser, 1969	RDSH
C₈H₆O₂Cr⁺	7.3 ± 0.1	CO	EI	Gilbert, Leach, et al., 1973	LLK
C₈H₆O₂Cr⁺	7.4 ± 0.2	CO	EI	Gaivoronskii, Larin, et al., 1973	LLK
Cr⁺	13.5 ± 0.1	C₆H₆⁺³CO	EI	Gilbert, Leach, et al., 1973	LLK
Cr⁺	12.2 ± 0.2	C₆H₆⁺³CO	EI	Gaivoronskii, Larin, et al., 1973	LLK
Cr⁺	12.9 ± 0.2	?	EI	Muller and Goser, 1969	RDSH

De-protonation reactions

C₉H₅CrO₃^- + = Benzenechromiumtricarbonyl

By formula: C₉H₅CrO₃^- + H⁺ = C₉H₆CrO₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1554. ± 21.	kJ/mol	IMRB	Lane and Squires, 1985	gas phase; B

References

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

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

Chhor, Pommier, et al., 1981
Chhor, K.; Pommier, C.; Berar, J.F.; Calvarin, G., Thermodynamic and x-ray studies on arene chromium carbonyls, Mol. Cryst. Liq. Cryst., 1981, 71, 3-18. [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
C_p,solid	Constant pressure heat capacity of solid
S°_{solid,1 bar}	Entropy of solid at standard conditions (1 bar)
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_solid	Enthalpy of formation of solid at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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