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Tert-butyl radical

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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.

Quantity Value Units Method Reference Comment
Deltafgas48. ± 3.kJ/molN/ATsang, 1996 

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
B - John E. Bartmess

View reactions leading to C4H9+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Deltaf(+) ion711. ± 4.kJ/molN/AN/A 
Quantity Value Units Method Reference Comment
DeltafH(+) ion,0K734. ± 4.kJ/molN/AN/A 

Electron affinity determinations

EA (eV) Method Reference Comment
-0.162 ± 0.092D-EADePuy, Gronert, et al., 1989B
0.650462SIPage, 1972The Magnetron method, lacking mass analysis, is not considered reliable.; B
0.589753SIPage and Goode, 1969The Magnetron method, lacking mass analysis, is not considered reliable.; B

Ionization energy determinations

IE (eV) Method Reference Comment
6.70 ± 0.03PEHoule and Beauchamp, 1979LLK
6.58 ± 0.01PEDyke, Jonathan, et al., 1977LLK
6.93 ± 0.05EILossing and Semeluk, 1970RDSH
6.95 ± 0.05PEKoenig, Balle, et al., 1975Vertical value; LLK

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:   3d


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

Tx = 42900 gas 3d-X Parkes and Quinn, 1975
Parkes and Quinn, 1976
Wendt and Hunziker, 1984

State:   3p


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

Tx = 39500 gas 3p-X Parkes and Quinn, 1976
Wendt and Hunziker, 1984

State:   3s


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

Tx = 30000 gas 3s-X Wendt and Hunziker, 1984

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 CH stretch 2931 Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
CH stretch 2833 gas IR Bethune, 1981
CH stretch 2825 vs Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
CH3 deform. 1455 Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
CH3 deform. 1367 Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
CH3 rock 992 Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
CC stretch 733 Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
e CH stretch 2931 Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
CH stretch 2825 vs Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
CH3 deform. 1455 Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
CH3 deform. 1371 Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
CC stretch 1279 Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
CH3 rock 811 Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984
C3 bend 541 Ar IR Pacansky and Chang, 1981
Schrader, Pacansky, et al., 1984

Additional references: Jacox, 1994, page 384

Notes

vsVery strong
xEnergy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.

References

Go To: Top, Gas phase 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.

Tsang, 1996
Tsang, W., Heats of Formation of Organic Free Radicals by Kinetic Methods in Energetics of Organic Free Radicals, Martinho Simoes, J.A.; Greenberg, A.; Liebman, J.F., eds., Blackie Academic and Professional, London, 1996, 22-58. [all data]

DePuy, Gronert, et al., 1989
DePuy, C.H.; Gronert, S.; Barlow, S.E.; Bierbaum, V.M.; Damrauer, R., The Gas Phase Acidities of the Alkanes, J. Am. Chem. Soc., 1989, 111, 6, 1968, https://doi.org/10.1021/ja00188a003 . [all data]

Page, 1972
Page, F.M., Experimental determination of the electron affinities of inorganic radicals, Adv. Chem. Ser., 1972, 36, 68. [all data]

Page and Goode, 1969
Page, F.M.; Goode, G.C., Negative Ions and the Magnetron., Wiley, NY, 1969. [all data]

Houle and Beauchamp, 1979
Houle, F.A.; Beauchamp, J.L., Photoelectron spectroscopy of methyl, ethyl, isopropyl, and tert-butyl radicals. Implications for the thermochemistry and structures of the radicals and their corresponding carbonium ions, J. Am. Chem. Soc., 1979, 101, 4067. [all data]

Dyke, Jonathan, et al., 1977
Dyke, J.; Jonathan, N.; Lee, E.; Morris, A.; Winter, M., Vacuum ultraviolet photoelectron spectroscopy of transient species: Part 8, the t-butyl radical, Phys. Scr., 1977, 16, 197. [all data]

Lossing and Semeluk, 1970
Lossing, F.P.; Semeluk, G.P., Free radicals by mass spectrometry. XLII.Ionization potentials and ionic heats of formation for C1-C4 alkyl radicals, Can. J. Chem., 1970, 48, 955. [all data]

Koenig, Balle, et al., 1975
Koenig, T.; Balle, T.; Snell, W., Helium(I) photoelectron spectra of organic radicals, J. Am. Chem. Soc., 1975, 97, 662. [all data]

Parkes and Quinn, 1975
Parkes, D.A.; Quinn, C.P., The ultraviolet absorption spectrum of tert-butyl radicals and the rate constant for their recombination, Chem. Phys. Lett., 1975, 33, 3, 483, https://doi.org/10.1016/0009-2614(75)85757-5 . [all data]

Parkes and Quinn, 1976
Parkes, D.A.; Quinn, C.P., J. Chem. Soc., 1976, Faraday Trans. 1 72, 1952. [all data]

Wendt and Hunziker, 1984
Wendt, H.R.; Hunziker, H.E., The UV spectra of primary, secondary, and tertiary alkyl radicals, J. Chem. Phys., 1984, 81, 2, 717, https://doi.org/10.1063/1.447755 . [all data]

Pacansky and Chang, 1981
Pacansky, J.; Chang, J.S., Infrared matrix isolation studies on the t-butyl radical, J. Chem. Phys., 1981, 74, 10, 5539, https://doi.org/10.1063/1.440916 . [all data]

Schrader, Pacansky, et al., 1984
Schrader, B.; Pacansky, J.; Pfeiffer, U., Calculation of the frequencies and intensities in the infrared spectra of matrix-isolated tert-butyl radical and isobutane, J. Phys. Chem., 1984, 88, 18, 4069, https://doi.org/10.1021/j150662a043 . [all data]

Bethune, 1981
Bethune, D.S., J. R. Lankard, 1981, P. P. Sorokin, A. J. Schell-Sorokin, R. M. Plecenik, and Ph. Avouris, J. Chem. Phys. 75, 2231. [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]


Notes

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