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Benzenechromiumtricarbonyl


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
Deltafgas-350.3 ± 9.4kJ/molReviewMartinho 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 as indicated in comments:
MS - José A. Martinho Simões
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafsolid-441.5 ± 8.4kJ/molReviewMartinho SimõesMS
Quantity Value Units Method Reference Comment
solid,1 bar267.4J/mol*KN/AChhor, Pommier, et al., 1981DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
238.1298.15Chhor, Pommier, et al., 1981T = 5 to 300 K.; DH

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
Deltasub91.2 ± 4.2kJ/molHAL-HFCAdedeji, Brown, et al., 1975MS
Deltasub91.2kJ/molCAdedeji, Lalage, et al., 1975AC

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
97.9364. - 370.TECordes and Schreiner, 1959See also Connor, Skinner, et al., 1973.; AC

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

Benzenechromiumtricarbonyl (solution) + Heptane (solution) = C15H22CrO2 (solution) + Carbon monoxide (solution)

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

Quantity Value Units Method Reference Comment
Deltar137.2 ± 1.3kJ/molPACBurkey, 1990solvent: Heptane; The reaction enthalpy relies on 0.72 for the quantum yield of CO dissociation; MS

C9H5CrO3- + Hydrogen cation = Benzenechromiumtricarbonyl

By formula: C9H5CrO3- + H+ = C9H6CrO3

Quantity Value Units Method Reference Comment
Deltar1554. ± 21.kJ/molIMRBLane and Squires, 1985gas phase; B

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

IE (eV) Method Reference Comment
7.28CTSKobayashi, Kobayashi, et al., 1973LLK
6.7 ± 0.1EIGilbert, Leach, et al., 1973LLK
7.0 ± 0.2EIGaivoronskii, Larin, et al., 1973LLK
7.3 ± 0.1EIMuller and Goser, 1969RDSH
7.41 ± 0.06CTSHuttner and Fischer, 1967RDSH
7.42 ± 0.03PEGuest, Hillier, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H5Cr+10.3 ± 0.13COEIGilbert, Leach, et al., 1973LLK
C5H5Cr+9.0 ± 0.23COEIGaivoronskii, Larin, et al., 1973LLK
C6H6+9.5 ± 0.1?EIGilbert, Leach, et al., 1973LLK
C6H6Cr+10.5 ± 0.23COEIMuller and Goser, 1969RDSH
C6H6Cr+10.8 ± 0.23COEIPignataro and Lossing, 1967RDSH
C7H6OCr+7.9 ± 0.22COEIGaivoronskii, Larin, et al., 1973LLK
C7H6OCr+8.5 ± 0.12COEIMuller and Goser, 1969RDSH
C8H6O2Cr+7.3 ± 0.1COEIGilbert, Leach, et al., 1973LLK
C8H6O2Cr+7.4 ± 0.2COEIGaivoronskii, Larin, et al., 1973LLK
Cr+13.5 ± 0.1C6H6+3COEIGilbert, Leach, et al., 1973LLK
Cr+12.2 ± 0.2C6H6+3COEIGaivoronskii, Larin, et al., 1973LLK
Cr+12.9 ± 0.2?EIMuller and Goser, 1969RDSH

De-protonation reactions

C9H5CrO3- + Hydrogen cation = Benzenechromiumtricarbonyl

By formula: C9H5CrO3- + H+ = C9H6CrO3

Quantity Value Units Method Reference Comment
Deltar1554. ± 21.kJ/molIMRBLane and Squires, 1985gas phase; B

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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Mass 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 Chemical Concepts
NIST MS number 150975

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Lundquist and Cais, 1962
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 13352
Instrument Cary Model 10-S

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, 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]

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]

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]

Cordes and Schreiner, 1959
Cordes, J.F.; Schreiner, S., Dampfdruckmessungen bei einigen Aromatenkomplexen, Z. Anorg. Allg. Chem., 1959, 299, 1-2, 87-91, https://doi.org/10.1002/zaac.19592990111 . [all data]

Connor, Skinner, et al., 1973
Connor, J.A.; Skinner, H.A.; Virmani, Y., Microcalorimetric studies. Thermal decomposition and iodination of bis(benzene)chromium, bis(benzene)-chromium iodide, and some (arene)chromium tricarbonyls, J. Chem. Soc., Faraday Trans. 1, 1973, 69, 0, 1218, https://doi.org/10.1039/f19736901218 . [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]

Lundquist and Cais, 1962
Lundquist, R.T.; Cais, M., J. Org. Chem., 1962, 27, 1167. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, References