Fe(CO)

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: José A. Martinho Simões

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Individual Reactions

C2FeO2 (g) = Carbon monoxide (g) + CFeO (g)

By formula: C2FeO2 (g) = CO (g) + CFeO (g)

Quantity Value Units Method Reference Comment
ΔrH°36.7 ± 3.5kcal/molFA-SIFTSunderlin, Wang, et al., 1992 
ΔrH°>27.0kcal/molN/AVenkataraman, Bandukwalla, et al., 1989Method: Velocity distributions of photofragments from Fe(CO)5.
ΔrH°23.9 ± 6.9kcal/molN/AEngelking and Lineberger, 1979Please also see Compton and Stockdale, 1976. Method: LPS and collision with low energy electrons.

CFeO (g) = Carbon monoxide (g) + iron (g)

By formula: CFeO (g) = CO (g) + Fe (g)

Quantity Value Units Method Reference Comment
ΔrH°8.4 ± 3.5kcal/molFA-SIFTSunderlin, Wang, et al., 1992 
ΔrH°<39.0kcal/molN/AVenkataraman, Bandukwalla, et al., 1989Method: Velocity distributions of photofragments from Fe(CO)5.
ΔrH°21. ± 6.9kcal/molN/AEngelking and Lineberger, 1979Please also see Compton and Stockdale, 1976. Method: LPS and collision with low energy electrons.

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 by: John E. Bartmess

View reactions leading to CFeO+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
1.1570 ± 0.0050LPESVillalta and Leopold, 1993 
1.260 ± 0.022LPESEngelking and Lineberger, 1979 

Vibrational and/or electronic energy levels

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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: Marilyn E. Jacox

State:   a
 Energy 
 (cm-1) 		  Med.   Transition   λmin 
 (nm) 		  λmax 
 (nm) 		  References
To = 1135 ± 25 gas Villalta and Leopold, 1993
Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
Σ+ 1 CO stretch 1990 ± 15 gas PE Villalta and Leopold, 1993
Π 2 Bend 180 ± 60 gas PE Villalta and Leopold, 1993
Σ+ 3 FeC stretch 460 ± 15 gas PE Villalta and Leopold, 1993

State:   X

Vib. 
sym. 		  No.   Approximate 
 type of mode 		  cm-1   Med.   Method   References
Σ+ 1 CO stretch 1946.47 gas IR PE Ryther and Weitz, 1991
Villalta and Leopold, 1993
Tanaka, Sakaguchi, et al., 1997
1 CO stretch 1933.7 Ne IR Zhou and Andrews, 1999
1 CO stretch 1922.0 T Ar IR Zhou, Chertihin, et al., 1998
Π 2 Bend 330 ± 50 gas PE Kasai, Obi, et al., 1995
Σ+ 3 FeC stretch 530 ± 10 gas PE Kasai, Obi, et al., 1995

Additional references: Jacox, 1994, page 63; Jacox, 1998, page 167; Jacox, 2003, page 66; Tanaka, Shirasaka, et al., 1997; Kagi, Kasai, et al., 1997

Notes

TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Sunderlin, Wang, et al., 1992
Sunderlin, L.S.; Wang, D.; Squires, R.R., Metal Carbonyl Bond Strengths in Fe(CO)n- and Ni(CO)n-, J. Am. Chem. Soc., 1992, 114, 8, 2788, https://doi.org/10.1021/ja00034a004 . [all data]

Venkataraman, Bandukwalla, et al., 1989
Venkataraman, B.K.; Bandukwalla, G.; Zhang, Z.; Vernon, M., J. Chem. Phys., 1989, 90, 5510. [all data]

Engelking and Lineberger, 1979
Engelking, P.C.; Lineberger, W.C., Laser photoelectron spectrometry of the negative ions of iron and iron carbonyls. Electron affinity determination for the series Fe(CO)n,n=0,1,2,3,4, J. Am. Chem. Soc., 1979, 101, 5569. [all data]

Compton and Stockdale, 1976
Compton, R.N.; Stockdale, J.A.D., Formation of gas phase negative ions in Fe(CO)5 and Ni(CO)4, Int. J. Mass Spectrom. Ion Phys., 1976, 22, 47. [all data]

Villalta and Leopold, 1993
Villalta, P.W.; Leopold, D.G., A Study of FeCO- and the 3-Sigma(-) and 5-Sigma(-) States of FeCO by Negative Ion Photoelectron Spectroscopy, J. Chem. Phys., 1993, 98, 10, 7730, https://doi.org/10.1063/1.464580 . [all data]

Ryther and Weitz, 1991
Ryther, R.J.; Weitz, E., Reaction kinetics of coordinatively unsaturated iron carbonyls formed on gas-phase excimer laser photolysis of iron pentacarbonyl, J. Phys. Chem., 1991, 95, 24, 9841, https://doi.org/10.1021/j100177a043 . [all data]

Tanaka, Sakaguchi, et al., 1997
Tanaka, K.; Sakaguchi, K.; Tanaka, T., Time-resolved infrared diode laser spectroscopy of the ν1 band of the iron carbonyl radical (FeCO) produced by the ultraviolet photolysis of Fe(CO)5, J. Chem. Phys., 1997, 106, 6, 2118, https://doi.org/10.1063/1.473143 . [all data]

Zhou and Andrews, 1999
Zhou, M.; Andrews, L., Reactions of laser-ablated iron atoms and cations with carbon monoxide: Infrared spectra of FeCO[sup +], Fe(CO)[sub 2][sup +], Fe(CO)[sub x], and Fe(CO)[sub x][sup -] (x=1--4) in solid neon, J. Chem. Phys., 1999, 110, 21, 10370, https://doi.org/10.1063/1.478970 . [all data]

Zhou, Chertihin, et al., 1998
Zhou, M.; Chertihin, G.V.; Andrews, L., Reactions of laser-ablated iron atoms with carbon monoxide: Infrared spectra and density functional calculations of Fe[sub x]CO, Fe(CO)[sub x], and Fe(CO)[sub x][sup -] (x=1,2,3) in solid argon, J. Chem. Phys., 1998, 109, 24, 10893, https://doi.org/10.1063/1.477785 . [all data]

Kasai, Obi, et al., 1995
Kasai, Y.; Obi, K.; Ohshima, Y.; Endo, Y.; Kawaguchi, K., Pure rotational spectrum of FeCO, J. Chem. Phys., 1995, 103, 1, 90, https://doi.org/10.1063/1.469626 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Tanaka, Shirasaka, et al., 1997
Tanaka, K.; Shirasaka, M.; Tanaka, T., J. Chem. Phys., 1997, 106, 6821. [all data]

Kagi, Kasai, et al., 1997
Kagi, E.; Kasai, Y.; Ungerechts, H.; Kawaguchi, K., Astronomical Search and Laboratory Spectroscopy of the FeCO Radical, Astrophys. J., 1997, 488, 2, 776, https://doi.org/10.1086/304735 . [all data]

Notes

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