Chromium, tricarbonyl[(1,2,3,4,5,6-η)-1,3,5-cycloheptatriene]-
- Formula: C10H8CrO3
- Molecular weight: 228.1648
- 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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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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -53.0 ± 2.3 | kcal/mol | Review | Martinho Simões |
Condensed 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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | -74.0 ± 2.1 | kcal/mol | Review | Martinho Simões |
Phase change 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
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔsubH° | 21.0 ± 0.96 | kcal/mol | HAL-HFC | Brown, Connor, et al., 1977 | Another value for the enthalpy of sublimation has been reported: 22.5 ± 1.0 kcal/mol Adedeji, Brown, et al., 1975; MS |
ΔsubH° | 22.5 | kcal/mol | C | Adedeji, Lalage, et al., 1975 | AC |
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:
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 |
Mass spectrum (electron ionization)
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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: 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 | D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY |
NIST MS number | 61367 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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]
Brown, Connor, et al., 1977
Brown, D.L.S.; Connor, J.A.; Demain, C.P.; Leung, M.L.; Martinho Simões, J.A.; Skinner, H.A.; Zafarani- Moattar, M.T.,
J. Organometal. Chem., 1977, 142, 321. [all data]
Adedeji, Brown, et al., 1975
Adedeji, F.A.; Brown, D.L.S.; Connor, J.A.; Leung, M.; Paz-Andrade, I.M.; Skinner, H.A.,
J. Organometal. Chem., 1975, 97, 221. [all data]
Adedeji, Lalage, et al., 1975
Adedeji, Festus A.; Lalage, D.; Brown, S.; Connor, Joseph A.; Leung, May L.; Paz-Andrade, I. Maria; Skinner, Henry A.,
Thermochemistry of arene chromium tricarbonyls and the strenghts of arene-chromium bonds,
Journal of Organometallic Chemistry, 1975, 97, 2, 221-228, https://doi.org/10.1016/S0022-328X(00)89468-1
. [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 ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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