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Iron, (1,3-butadiene)tricarbonyl-


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-85.8 ± 1.7kcal/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 by: José A. Martinho Simões

Quantity Value Units Method Reference Comment
Deltafliquid-97.5 ± 1.4kcal/molReviewMartinho 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 by: José A. Martinho Simões

Quantity Value Units Method Reference Comment
Deltavap11.7 ± 1.0kcal/molHAL-HFCBrown, Connor, et al., 1976 

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 by: 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

C7H5FeO3- + Hydrogen cation = Iron, (1,3-butadiene)tricarbonyl-

By formula: C7H5FeO3- + H+ = C7H6FeO3

Quantity Value Units Method Reference Comment
Deltar340.0 ± 5.0kcal/molIMRBWang and Squires, 1987gas phase; Butadiene-Fe(CO)3 deprotonated by PhO-, not by N3-

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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Electron affinity determinations

EA (eV) Method Reference Comment
0.897639TDEqSharpe and Kebarle, 1993«DELTA»Gea(373 K)= -24.6 kcal/mol; «DELTA»Sea=-10.2 eu; B

Ionization energy determinations

IE (eV) Method Reference Comment
8.0PEWorley, Webb, et al., 1980LLK
8.04PEDewar and Worley, 1969RDSH
8.16PEGreen, Kelly, et al., 1982Vertical value; LBLHLM
8.22PEWorley, Webb, et al., 1980Vertical value; LLK
8.16PEGreen, Powell, et al., 1976Vertical value; LLK
8.23PEConnor, Derrick, et al., 1974Vertical value; LLK

De-protonation reactions

C7H5FeO3- + Hydrogen cation = Iron, (1,3-butadiene)tricarbonyl-

By formula: C7H5FeO3- + H+ = C7H6FeO3

Quantity Value Units Method Reference Comment
Deltar340.0 ± 5.0kcal/molIMRBWang and Squires, 1987gas phase; Butadiene-Fe(CO)3 deprotonated by PhO-, not by N3-; 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 154662

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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), 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., 1976
Brown, D.L.S.; Connor, J.A.; Leung, M.L.; Paz-Andrade, M.I.; Skinner, H.A., J. Organometal. Chem., 1976, 110, 79. [all data]

Wang and Squires, 1987
Wang, D.N.; Squires, R.R., Gas Phase Ion Chemistry of Two Isomeric (C4H6)Fe(CO)3 Complexes, Organomet., 1987, 6, 5, 905, https://doi.org/10.1021/om00148a001 . [all data]

Sharpe and Kebarle, 1993
Sharpe, P.; Kebarle, P., Electron Affinities, Enthalpy, and Entropy of Electron Attachment of Several eta-4-(Olefin)Fe(CO)3 Complexes and Electron-Transfer Kinetics, J. Am. Chem. Soc., 1993, 115, 2, 782, https://doi.org/10.1021/ja00055a059 . [all data]

Worley, Webb, et al., 1980
Worley, S.D.; Webb, T.R.; Gibson, D.H.; Ong, T.-S., The photoelectron spectra of some iron tricarbonyl complexes of 4«pi»-electron donor ligands, J. Electron Spectrosc. Relat. Phenom., 1980, 18, 189. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Green, Kelly, et al., 1982
Green, J.C.; Kelly, M.R.; Grebenik, P.D.; Briant, C.E.; McEvoy, N.A.; Mingos, D.M.P., UV photoelectron spectral and theoretical studies on tris(butadiene)-molybdenum and -tungsten, J. Organomet. Chem., 1982, 228, 239. [all data]

Green, Powell, et al., 1976
Green, J.C.; Powell, P.; Van Tilborg, J., He(I) photoelectron spectra of tricarbonyl-iron and -ruthenium complexes of cyclic dienes, and of tricarbonylcycloheptatriene- and tricarbonylcyclooctatetraene-iron, J. Chem. Soc. Dalton Trans., 1976, 1974. [all data]

Connor, Derrick, et al., 1974
Connor, J.A.; Derrick, L.M.R.; Hall, M.B.; Hillier, I.H.; Guest, M.F.; Higginson, B.R.; Lloyd, D.R., The electronic structure of transition metal complexes containing organic ligands 1. Low and high energy photoelectron spectra and ab initio SCF MO calculations of iron tricarbonyl butadiene, Mol. Phys., 1974, 28, 1193. [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), References