Chromium, tricarbonyl[(1,2,3,4,5,6-η)-1,3,5-cycloheptatriene]-

Formula: C₁₀H₈CrO₃
Molecular weight: 228.1648
IUPAC Standard InChI: InChI=1S/C7H8.3CO.Cr/c1-2-4-6-7-5-3-1;3*1-2;/h1-6H,7H2;;;;
IUPAC Standard InChIKey: RTJMWZLRYSYOEK-UHFFFAOYSA-N
CAS Registry Number: 12125-72-3
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Chromium, tricarbonyl(1,3,5-cycloheptatriene)-; π-Cycloheptatrienetricarbonylchromium; (Cycloheptatriene)chromium tricarbonyl; Chromium tricarbonyl complex with cycloheptatriene; Cycloheptatrienetricarbonylchromium; Tricarbonyl(cycloheptatriene)chromium; Chromium, tricarbonyl[η6]-1,3,5-cycloheptatriene; Tricarbonyl(η-1,3,5-cycloheptatriene)chromium; Chromium, tricarbonyl[(1,2,3,4,5,6-η6)-1,3,5-cycloheptatriene]-; Tropilidenechromium tricarbonyl; tricarbonyl[(1,2,3,4,5,6-η)-1,3,5-cycloheptatriene]chromium
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Condensed phase thermochemistry data

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Data compiled by: José A. Martinho Simões

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_solid	-74.0 ± 2.1	kcal/mol	Review	Martinho Simões

Gas phase ion energetics data

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Data compiled as indicated in comments:
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
6.9 ± 0.2	EI	Davis, Ojo, et al., 1978	LLK
7.10	EI	Muller, 1969	RDSH
7.18	PE	Fragala, Ciliberto, et al., 1979	Vertical value; LLK
7.30 ± 0.05	PE	Gower, Kane-Maguire, et al., 1977	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₇H₈Cr⁺	10.2 ± 0.2	3CO	EI	Davis, Ojo, et al., 1978	LLK
Cr⁺	13.3 ± 0.2	C₇H₈⁺³CO	EI	Davis, Ojo, et al., 1978	LLK

References

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

Davis, Ojo, et al., 1978
Davis, R.; Ojo, I.A.; Webb, M.L., Mass spectrometry of transition-metal π-complexes, V.-Fragmentation and structure of chromium-coordinated [C₇H₈]⁺ and [C₈H₁₀]⁺ ions, Org. Mass Spectrom., 1978, 13, 547. [all data]

Muller, 1969
Muller, J., Ionisierungspotentiale von substituierten Benzolchrom-tricarbonyl-Komplexen, J. Organometal. Chem., 1969, 18, 321. [all data]

Fragala, Ciliberto, et al., 1979
Fragala, I.; Ciliberto, E.; Granozzi, G.; Deganello, G., He-I and He-II excited photoelectron spectra of cycloheptatrienetricarbonyl complexes of group VIA metals, J. Organomet. Chem., 1979, 182, 511. [all data]

Gower, Kane-Maguire, et al., 1977
Gower, M.; Kane-Maguire, L.A.P.; Maier, J.P.; Sweigart, D.A., Ultraviolet photoelectron spectra of cyclohepta-1,3,5-triene and mesitylene tricarbonyl complexes of the group 6A metals, J. Chem. Soc. Dalton Trans., 1977, 316. [all data]

Notes

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Symbols used in this document:

AE Appearance energy

Δ_fH°_solid Enthalpy of formation of solid at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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AE	Appearance energy
Δ_fH°_solid	Enthalpy of formation of solid at standard conditions