Buckminsterfullerene
- Formula: C60
- Molecular weight: 720.6420
- IUPAC Standard InChIKey: XMWRBQBLMFGWIX-UHFFFAOYSA-N
- CAS Registry Number: 99685-96-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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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 |
---|---|---|---|---|---|
ΔfH°gas | 610. ± 30. | kcal/mol | AVG | N/A | Average 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 basicity | 197.8 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
2.68350 ± 0.00060 | LPES | Huang, Dau, et al., 2014 | B |
2.6830 ± 0.0080 | LPES | Wang, Woo, et al., 2005 | B |
2.6890 ± 0.0080 | LPES | Wang, Ding, et al., 1999 | B |
2.6660 ± 0.0010 | LPD | Brink, Andersen, et al., 1995 | Cooled in ring - extrapolated to cold ions; B |
2.650 ± 0.050 | LPD | Wang, Conceicao, et al., 1991 | There 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 ± 0.0089 | LPES | Palpant, Otake, et al., 1999 | Vertical Detachment Energy: 2.72 eV. See Palpant, Negishi, et al., 2001 for 5.81 eV LPES; B |
1.62 ± 0.19 | CIDC | Chen, Ma, et al., 1997 | Represents a "local" EA of a portion of the surface with EA comparable to cluster partner.; B |
<2.70 ± 0.20 | LPES | Yang, Pettiette, et al., 1987 | EA appreciably less, HOMO-LUMO gap larger than homologs, indicating closed shell neutral.; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
7.6 | EI | Muigg, Scheier, et al., 1996 | LL |
7.8 | EI | SaiBaba, LakshmiNarasimhan, et al., 1995 | LL |
7.6 ± 0.5 | EI | Scheier, Dunser, et al., 1994 | LL |
7.61 | DTI | Beck, Weis, et al., 1994 | LL |
8.1 ± 0.5 | EI | SaiBaba, LakshmiNarasimhan, et al., 1993 | LL |
7.57 ± 0.01 | PI | Yoo, Ruscic, et al., 1992 | LL |
8.1 ± 0.5 | EI | SaiBaba, LakshmiNarasimhan, et al., 1992 | LL |
7.54 ± 0.04 | PI | Hertel, Steger, et al., 1992 | LL |
7.58 ± 0.03 | PI | DeVries, Steger, et al., 1992 | LL |
7.61 ± 0.11 | IMB | Zimmerman and Eyler, 1991 | LL |
7.6 ± 0.1 | IMB | McElvany and Bach, 1991 | LL |
7.61 ± 0.02 | PE | Lichtenberger, Jatko, et al., 1991 | LL |
7.6 ± 0.2 | PE | Lichtenberger, Nebesny, et al., 1991 | Vertical value; LL |
Appearance energy determinations
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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Due to licensing restrictions, this spectrum cannot be downloaded.
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 |
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
- Symbols used in this document:
AE Appearance energy EA Electron affinity ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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