Buckminsterfullerene

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Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas610. ± 30.kcal/molAVGN/AAverage of 6 values; Individual data points

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), References, Notes

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:
LL - Sharon G. Lias and Joel F. Liebman
B - John E. Bartmess

Quantity Value Units Method Reference Comment
Gas basicity197.8kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
2.68350 ± 0.00060LPESHuang, Dau, et al., 2014B
2.6830 ± 0.0080LPESWang, Woo, et al., 2005B
2.6890 ± 0.0080LPESWang, Ding, et al., 1999B
2.6660 ± 0.0010LPDBrink, Andersen, et al., 1995Cooled in ring - extrapolated to cold ions; B
2.650 ± 0.050LPDWang, Conceicao, et al., 1991There exists a 0.15±0.05 eV barrier to attachment of electrons: Huang, Carman, et al., 1995, Jaffke, Illenberger, et al., 1994; B
2.4680 ± 0.0089LPESPalpant, Otake, et al., 1999Vertical Detachment Energy: 2.72 eV. See Palpant, Negishi, et al., 2001 for 5.81 eV LPES; B
1.62 ± 0.19CIDCChen, Ma, et al., 1997Represents a "local" EA of a portion of the surface with EA comparable to cluster partner.; B
<2.70 ± 0.20LPESYang, Pettiette, et al., 1987EA appreciably less, HOMO-LUMO gap larger than homologs, indicating closed shell neutral.; B

Ionization energy determinations

IE (eV) Method Reference Comment
7.6EIMuigg, Scheier, et al., 1996LL
7.8EISaiBaba, LakshmiNarasimhan, et al., 1995LL
7.6 ± 0.5EIScheier, Dunser, et al., 1994LL
7.61DTIBeck, Weis, et al., 1994LL
8.1 ± 0.5EISaiBaba, LakshmiNarasimhan, et al., 1993LL
7.57 ± 0.01PIYoo, Ruscic, et al., 1992LL
8.1 ± 0.5EISaiBaba, LakshmiNarasimhan, et al., 1992LL
7.54 ± 0.04PIHertel, Steger, et al., 1992LL
7.58 ± 0.03PIDeVries, Steger, et al., 1992LL
7.61 ± 0.11IMBZimmerman and Eyler, 1991LL
7.6 ± 0.1IMBMcElvany and Bach, 1991LL
7.61 ± 0.02PELichtenberger, Jatko, et al., 1991LL
7.6 ± 0.2PELichtenberger, Nebesny, et al., 1991Vertical value; LL

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3+78.9 ± 3.9?EIMuigg, Scheier, et al., 1996LL
C4+78.6 ± 4.9?EIMuigg, Scheier, et al., 1996LL
C5+85. ± 5.?EIMuigg, Scheier, et al., 1996LL
C6+83.7 ± 3.7?EIMuigg, Scheier, et al., 1996LL
C7+84.9 ± 4.2?EIMuigg, Scheier, et al., 1996LL
C8+83.9 ± 4.2?EIMuigg, Scheier, et al., 1996LL
C9+86.2 ± 5.8?EIMuigg, Scheier, et al., 1996LL
C10+91.1 ± 5.3?EIMuigg, Scheier, et al., 1996LL
C44+85.18C2EIWorgotter, Dunser, et al., 1996LL
C44+85.18C2EIScheier, Dunser, et al., 1994LL
C46+78.77C2EIWorgotter, Dunser, et al., 1996LL
C46+78.77C2EIScheier, Dunser, et al., 1994LL
C48+73.46C2EIWorgotter, Dunser, et al., 1996LL
C48+74.36C2EIScheier, Dunser, et al., 1994LL
C50+65.05C2EIWorgotter, Dunser, et al., 1996LL
C50+29.7?EISaiBaba, LakshmiNarasimhan, et al., 1995LL
C50+65.5C2EIScheier, Dunser, et al., 1994LL
C52+59.94C2EIWorgotter, Dunser, et al., 1996LL
C52+26.3?EISaiBaba, LakshmiNarasimhan, et al., 1995LL
C52+59.94C2EIScheier, Dunser, et al., 1994LL
C54+54.33C2EIWorgotter, Dunser, et al., 1996LL
C54+24.2?EISaiBaba, LakshmiNarasimhan, et al., 1995LL
C54+54.33C2EIScheier, Dunser, et al., 1994LL
C54+~55.3C2EIFoltin, Lezius, et al., 1993LL
C56+48.82C2EIWorgotter, Dunser, et al., 1996LL
C56+22.5?EISaiBaba, LakshmiNarasimhan, et al., 1995LL
C56+48.82C2EIScheier, Dunser, et al., 1994LL
C56+~50.2C2EIFoltin, Lezius, et al., 1993LL
C58+43.7C2EIWorgotter, Dunser, et al., 1996LL
C58+20.2C2EISaiBaba, LakshmiNarasimhan, et al., 1995LL
C58+43.7C2EIScheier, Dunser, et al., 1994LL
C58+~44.C2EIFoltin, Lezius, et al., 1993LL
C58+>40.8C2PIYoo, Ruscic, et al., 1992LL

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

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 MUS338 A. Mujsce, AT&T Bell Labs., Murray Hill, N.J., USA
NIST MS number 115862

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References

Go To: Top, Gas phase 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.

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]

Huang, Dau, et al., 2014
Huang, D.L.; Dau, P.D.; Liu, H.T.; Wang, L.S., High-resolution photoelectron imaging of cold C-60(-) anions and accurate determination of the electron affinity of C-60, J. Chem. Phys., 2014, 140, 22, 224315, https://doi.org/10.1063/1.4881421 . [all data]

Wang, Woo, et al., 2005
Wang, X.B.; Woo, H.K.; Wang, L.S., Vibrational cooling in a cold ion trap: Vibrationally resolved photoelectron spectroscopy of cold C-60(-) anions, J. Chem. Phys., 2005, 123, 5, 051106, https://doi.org/10.1063/1.1998787 . [all data]

Wang, Ding, et al., 1999
Wang, X.B.; Ding, C.F.; Wang, L.S., High resolution photoelectron spectroscopy of C-60(-), J. Chem. Phys., 1999, 110, 17, 8217-8220, https://doi.org/10.1063/1.478732 . [all data]

Brink, Andersen, et al., 1995
Brink, C.; Andersen, L.H.; Hvelplund, P.; Mathur, D.; Voldstad, J.D., Laser photodetachment of C-60(-) and C-70(-) ions cooled in a storage ring, Chem. Phys. Lett., 1995, 233, 1-2, 52, https://doi.org/10.1016/0009-2614(94)01413-P . [all data]

Wang, Conceicao, et al., 1991
Wang, L.-S.; Conceicao, J.; Jin, C.; Smalley, R.E., Threshold Photodetachment of Cold C60-, Chem. Phys. Lett., 1991, 182, 1, 5, https://doi.org/10.1016/0009-2614(91)80094-E . [all data]

Huang, Carman, et al., 1995
Huang, J.; Carman, H.S.; Compton, R.N., Low-energy electron attachment to C-60, J. Phys. Chem., 1995, 99, 6, 1719, https://doi.org/10.1021/j100006a013 . [all data]

Jaffke, Illenberger, et al., 1994
Jaffke, T.; Illenberger, E.; Lezius, M.; Matejcik, S.; Smith, D.; Mark, T.D., Formation of C60(-) and C70(-) by Free Electron Capture - Activation Energy and Effect of the Internal Energy on Lifetime, Chem. Phys. Lett., 1994, 226, 1-2, 213, https://doi.org/10.1016/0009-2614(94)00704-7 . [all data]

Palpant, Otake, et al., 1999
Palpant, B.; Otake, A.; Hayakawa, F.; Negishi, Y.; Lee, G.H.; Nakajima, A.; Kaya, K., Photoelectron spectroscopy of sodium-coated C-60 and C-70 cluster anions, Phys. Rev. B: Cond. Matt., 1999, 60, 7, 4509-4512, https://doi.org/10.1103/PhysRevB.60.4509 . [all data]

Palpant, Negishi, et al., 2001
Palpant, B.; Negishi, Y.; Sanekata, M.; Miyajima, K.; Nagao, S.; Judai, K.; Rayner, D.M.; Simard, B.; Hackett, P.A.; Nakajima, A.; Kaya, K., Electronic and geometric properties of exohedral sodium- and gold-fullerenes, J. Chem. Phys., 2001, 114, 19, 8459-8466, https://doi.org/10.1063/1.1366641 . [all data]

Chen, Ma, et al., 1997
Chen, G.; Ma, S.; Cooks, R.G.; Bronstein, H.E.; Best, M.D.; Scott, L.T., Electron Affinities and C60 Anion Clusters of Certain Bowl-shaped Polycyclic Aromatic Hydrocarbons, J. Mass Spectrom., 1997, 32, 12, 1305, https://doi.org/10.1002/(SICI)1096-9888(199712)32:12<1305::AID-JMS590>3.0.CO;2-W . [all data]

Yang, Pettiette, et al., 1987
Yang, S.H.; Pettiette, C.L.; Conceicao, J.; Cheshnovsky, O.; Smalley, R.E., UPS of Buckminsterfullerene and other Large Clusters of Carbon, Chem. Phys. Lett., 1987, 139, 3-4, 233, https://doi.org/10.1016/0009-2614(87)80548-1 . [all data]

Muigg, Scheier, et al., 1996
Muigg, D.; Scheier, P.; Becker, K.; Mark, T.D., Measured appearance energies of Cn+ (3 ≤ n ≤ 10) fragment ions produced by electron impact on C60, J. Phys. B:, 1996, 29, 5193. [all data]

SaiBaba, LakshmiNarasimhan, et al., 1995
SaiBaba, M.; LakshmiNarasimhan, T.S.; Balasubramanian, R.; Mathews, C.K., Ionization and fragmentation of C60: An electron impact ionization study, J. Phys. Chem., 1995, 99, 3020. [all data]

Scheier, Dunser, et al., 1994
Scheier, P.; Dunser, B.; Worgotter, R.; Lezius, M.; Robl, R.; Mark, T.D., Appearance and ionization energies of singly, doubly and triply charged C60 and its fragment ions produced by electron impact ionization, Int. J. Mass Spectrom. Ion Processes, 1994, 138, 77. [all data]

Beck, Weis, et al., 1994
Beck, R.D.; Weis, P.; Brauchle, G.; Kappes, M.M., Mechanistic aspects of fullerene coalescence upon ultraviolet laser desorption from thin films, J. Chem. Phys., 1994, 100, 262. [all data]

SaiBaba, LakshmiNarasimhan, et al., 1993
SaiBaba, M.; LakshmiNarasimhan, T.S.; Balasubramanian, R.; Mathews, C.K., Electron impact ionisation of fullerenes: appearance energies of C60+, C260+ and C360+, Int. J. Mass Spectrom. Ion Processes, 1993, 125, R1. [all data]

Yoo, Ruscic, et al., 1992
Yoo, R.K.; Ruscic, B.; Berkowitz, J., Vacuum ultraviolet photoionization mass spectrometric study of C60, J. Chem. Phys., 1992, 96, 911. [all data]

SaiBaba, LakshmiNarasimhan, et al., 1992
SaiBaba, M.; LakshmiNarasimhan, T.S.; Balasubramanian, R.; Mathews, C.K., Appearance potential and electron impact ionisation cross-section of C60, Int. J. Mass Spectrom. Ion Processes, 1992, 114, R1. [all data]

Hertel, Steger, et al., 1992
Hertel, I.V.; Steger, H.; DeVries, J.; Weisser, B.; Menzel, C.; Kamke, B.; Kamke, W., Giant plasmon excitation in free C60 and C70 molecules studied by photoionization, Phys. Rev. Lett., 1992, 68, 784. [all data]

DeVries, Steger, et al., 1992
DeVries, J.; Steger, H.; Kamke, B.; Menzel, C.; Weisser, B.; Kamke, W.; Hertel, I.V., Single-photon ionization of C60- and C70-fullerene with synchrotron radiation; Determination of the ionization potential of C60, Chem. Phys. Lett., 1992, 188, 159. [all data]

Zimmerman and Eyler, 1991
Zimmerman, J.A.; Eyler, J.R., 'Magic number' carbon clusters: Ionization potentials and selective reactivity, J. Chem. Phys., 1991, 94, 3556. [all data]

McElvany and Bach, 1991
McElvany, S.W.; Bach, S.B.H., First and second ionization potentials and reactions of C60 and related clusters, Proceedings of the 39th ASMS Conference on Mass Spectrometry and Allied Topics, 1991, 39, 422. [all data]

Lichtenberger, Jatko, et al., 1991
Lichtenberger, D.L.; Jatko, M.E.; Nebesny, K.W.; Ray, C.D.; Huffman, D.R.; Lamb, L.D., The ionization of the carbon sixty-atom molecule in the gas phase and in thin solid films, Mater. Res. Soc. Symp. Proc., 1991, 206, 673. [all data]

Lichtenberger, Nebesny, et al., 1991
Lichtenberger, D.L.; Nebesny, K.W.; Ray, C.D.; Huffman, D.R.; Lamb, L.D., Valence and core photoelectron spectroscopy of C60, buckminsterfullerene, J. Am. Chem. Soc., 1991, 176, 203. [all data]

Worgotter, Dunser, et al., 1996
Worgotter, R.; Dunser, B.; Scheier, P.; Mark, T.D.; Foltin, M.; Klots, C.E.; Laskin, J.; Lifshitz, C., Self-consistent determination of fullerene binding energies BE(Cn+ - C2), n = 58,...,44, J. Chem. Phys., 1996, 104, 1225. [all data]

Foltin, Lezius, et al., 1993
Foltin, M.; Lezius, M.; Scheier, P.; Mark, T.D., On the unimolecular fragmentation of C60+ fullerene ions: The comparison of measured and calculated breakdown patterns, J. Chem. Phys., 1993, 98, 9624. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References