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Cycloheptatrienyl radical


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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

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 C7H7+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)832.4kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity800.0kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.390 ± 0.043LPESGunion, Karney, et al., 1996Vertical Detachment Energy: 0.64 eV; B
0.49 ± 0.13D-EABartmess, Scott, et al., 1979value altered from reference due to change in acidity scale; B

Ionization energy determinations

IE (eV) Method Reference Comment
6.28 ± 0.02PEKoenig and Chang, 1978LLK
6.74 ± 0.05EIHvistendahl, Undheim, et al., 1973LLK
6.236 ± 0.005PIElder and Parr, 1969RDSH
6.24 ± 0.01SThrush and Zwolenik, 1963RDSH
6.6 ± 0.1EIHarrison, Honnen, et al., 1960RDSH

Vibrational and/or electronic energy levels

Go To: Top, Gas phase ion energetics data, References, Notes

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:   7f


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

To = 47888 gas Johnson, 1991

State:   6f


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

To = 47060 gas Johnson, 1991

State:   5d


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

To = 45991 gas Thrush and Zwolenik, 1963

State:   5f


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

To = 45696 gas Johnson, 1991


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

a1' 2 Ring breathing 861 gas MPI Johnson, 1991
e3' 18 CCC deform. 763 H gas MPI Johnson, 1991
e3 20 OPLA 635 H gas MPI Johnson, 1991

State:   5p


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

To = 45138 gas Johnson, 1991


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

e3' 18 CCC deform. 764 H gas MPI Johnson, 1991

State:   4d


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

To = 43654 gas Thrush and Zwolenik, 1963

State:   4f


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

To = 43135 gas Johnson, 1991


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

a1' 2 Ring breathing 859 gas MPI Johnson, 1991
e3' 18 CCC deform. 768 H gas MPI Johnson, 1991
e3 20 OPLA 643 H gas MPI Johnson, 1991

State:   4p


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

To = 41920 gas Johnson, 1991


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

a1' 2 Ring breathing 861 gas MPI Johnson, 1991
e3' 18 CCC deform. 762 H gas MPI Johnson, 1991
e3 20 OPLA 642 H gas MPI Johnson, 1991

State:   3d


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

To = 38500 gas Thrush and Zwolenik, 1963

State:   3p


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

To = 35186 gas Johnson, 1991


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

a1' 2 Ring breathing 866 gas MPI Johnson, 1991
e3' 18 CCC deform. 775 H gas MPI Johnson, 1991
e3 20 OPLA 648 H gas MPI Johnson, 1991

State:   A


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

To = 25719 ± 3 gas Pino, Guthe, et al., 2002


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

1620 ± 10 gas MPI Pino, Guthe, et al., 2002
1275 ± 10 gas MPI Pino, Guthe, et al., 2002
Ring breathing 854 ± 5 gas MPI Pino, Guthe, et al., 2002

State:   X


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

1691 w m gas FE Satink, Meijer, et al., 2003
1561 w m gas FE Satink, Meijer, et al., 2003
1444 w m gas FE Satink, Meijer, et al., 2003
1189 w gas FE Satink, Meijer, et al., 2003
969 w m gas FE Satink, Meijer, et al., 2003
943 w gas FE Satink, Meijer, et al., 2003
892 w gas FE Satink, Meijer, et al., 2003
880 w m gas FE Satink, Meijer, et al., 2003
769 m gas FE Satink, Meijer, et al., 2003
718 w m gas FE Satink, Meijer, et al., 2003
626 s gas FE Satink, Meijer, et al., 2003
611 s gas FE Satink, Meijer, et al., 2003
515 s gas FE Satink, Meijer, et al., 2003
418 w gas FE Satink, Meijer, et al., 2003

Additional references: Jacox, 1994, page 394

Notes

wWeak
mMedium
sStrong
H(1/2)(2nu)
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

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

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Gunion, Karney, et al., 1996
Gunion, R.F.; Karney, W.; Wenthold, P.G.; Borden, W.T.; Lineberger, W.C., Ultraviolet Photoelectron Spectroscopy of Some C7H7- Isomers: Quadricyclanide, Norbornadienide, Cycloheptatrienide, and 1,6-Heptadiynide, J. Am. Chem. Soc., 1996, 118, 21, 5074, https://doi.org/10.1021/ja954026f . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Koenig and Chang, 1978
Koenig, T.; Chang, J.C., Helium(I) photoelectron spectrum of tropyl radical, J. Am. Chem. Soc., 1978, 100, 2240. [all data]

Hvistendahl, Undheim, et al., 1973
Hvistendahl, G.; Undheim, K.; Gyorosi, P., Mass spectrometry of tropylium halides, Org. Mass Spectrom., 1973, 7, 903. [all data]

Elder and Parr, 1969
Elder, F.A.; Parr, A.C., Photoionization of the cycloheptatrienyl radical, J. Chem. Phys., 1969, 50, 1027. [all data]

Thrush and Zwolenik, 1963
Thrush, B.A.; Zwolenik, J.J., Spectrum of the tropyl radical, Faraday Discuss. Chem. Soc., 1963, 35, 196. [all data]

Harrison, Honnen, et al., 1960
Harrison, A.G.; Honnen, L.R.; Dauben, H.J., Jr.; Lossing, F.P., Free radicals by mass spectrometry. XX. Ionization potentials of cyclopentadienyl and cycloheptatrienyl radicals, J. Am. Chem. Soc., 1960, 82, 5593. [all data]

Johnson, 1991
Johnson, R.D., III, Excited electronic states of the tropyl (cyclo-C7H7 ) radical, J. Chem. Phys., 1991, 95, 10, 7108, https://doi.org/10.1063/1.461387 . [all data]

Pino, Guthe, et al., 2002
Pino, T.; Guthe, F.; Ding, H.; Maier, J.P., Gas-Phase Electronic Spectrum of the Tropyl C, J. Phys. Chem. A, 2002, 106, 42, 10022, https://doi.org/10.1021/jp020910y . [all data]

Satink, Meijer, et al., 2003
Satink, R.G.; Meijer, G.; von Helden, G., Infrared Spectroscopy of Neutral C, J. Am. Chem. Soc., 2003, 125, 51, 15714, https://doi.org/10.1021/ja038329i . [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

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References