(Methylbenzene)tricarbonylchromium

Formula: C₁₀H₈CrO₃
Molecular weight: 228.1648
IUPAC Standard InChI: InChI=1S/C7H8.3CO.Cr/c1-7-5-3-2-4-6-7;3*1-2;/h2-6H,1H3;;;;
IUPAC Standard InChIKey: KEXFCQUTYPQKCG-UHFFFAOYSA-N
CAS Registry Number: 12083-24-8
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Chromium, tricarbonyl[η6-methylbenzene]; Toluene chromium tricarbonyl; Chromium, tricarbonyl[(1,2,3,4,5,6-η)-methylbenzene]-; Chromium, tricarbonyl(toluene)-; Toluenetricarbonylchromium; π-Toluenetricarbonylchromium; Toluentrikarbonylchromium; π-(Tricarbonylchromium)toluene; Tricarbonyl(methylbenzene)chromium; Tricarbonyl(toluene)chromium; Chromium,tricarbonyl[(1,2,3,4,5,6-η6)-methylbenzene]-; tricarbonyl[(1,2,3,4,5,6-η)-toluene]chromium
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Gas phase ion energetics data

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
6.6 ± 0.2	EI	Davis, Ojo, et al., 1978	LLK
7.29	CTS	Kobayashi, Kobayashi, et al., 1973	LLK
6.7 ± 0.1	EI	Gilbert, Leach, et al., 1973	LLK
7.19	EI	Muller, 1969	RDSH
7.39 ± 0.05	CTS	Huttner and Fischer, 1967	RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₇H₈⁺	8.3 ± 0.1	?	EI	Gilbert, Leach, et al., 1973	LLK
C₇H₈Cr⁺	10.1 ± 0.2	3CO	EI	Davis, Ojo, et al., 1978	LLK
C₇H₈Cr⁺	10.0 ± 0.1	3CO	EI	Gilbert, Leach, et al., 1973	LLK
C₈H₈OCr⁺	8.1 ± 0.1	2CO	EI	Gilbert, Leach, et al., 1973	LLK
C₉H₈O₂Cr⁺	7.1 ± 0.1	CO	EI	Gilbert, Leach, et al., 1973	LLK
Cr⁺	13.5 ± 0.2	C₆H₅CH₃⁺³C	EI	Davis, Ojo, et al., 1978	LLK
Cr⁺	13.4 ± 0.1	C₆H₅CH₃⁺³C	EI	Gilbert, Leach, et al., 1973	LLK

References

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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]

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]

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

Notes

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Symbols used in this document:

AE Appearance energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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