1,3,5-Hexatriyne
- Formula: C6H2
- Molecular weight: 74.0801
- IUPAC Standard InChI: InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H
- IUPAC Standard InChIKey: MZHROOGPARRVHS-UHFFFAOYSA-N
- CAS Registry Number: 3161-99-7
- Chemical structure:
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Gas phase ion energetics data
Go To: Top, 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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.50 ± 0.02 | PE | Bieri, Burger, et al., 1977 | LLK |
| 9.50 | PE | Brogli, Heilbronner, et al., 1973 | LLK |
| 9.63 | PE | Bieri and Asbrink, 1980 | Vertical value; LLK |
De-protonation reactions
C6H- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1501. ± 21. | kJ/mol | D-EA | Garand, Yacovitch, et al., 2010 | gas phase; Calns says linear H-terminated structure for anion; B |
| ΔrH° | 1486. ± 13. | kJ/mol | G+TS | Natterer, Koch, et al., 1994 | gas phase; Acidity between (Me3Si)2NH and 4-Me-pyrazole; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1467. ± 21. | kJ/mol | H-TS | Garand, Yacovitch, et al., 2010 | gas phase; Calns says linear H-terminated structure for anion; B |
| ΔrG° | 1452. ± 13. | kJ/mol | IMRB | Natterer, Koch, et al., 1994 | gas phase; Acidity between (Me3Si)2NH and 4-Me-pyrazole; B |
References
Go To: Top, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P.,
Valence ionization enrgies of hydrocarbons,
Helv. Chim. Acta, 1977, 60, 2213. [all data]
Brogli, Heilbronner, et al., 1973
Brogli, F.; Heilbronner, E.; Hornung, V.; Kloster-Jensen, E.,
230. Die photoelektronen-spektren methyl-substituierter Acetylene,
Helv. Chim. Acta, 1973, 56, 2171. [all data]
Bieri and Asbrink, 1980
Bieri, G.; Asbrink, L.,
30.4-nm He(II) photoelectron spectra of organic molecules,
J. Electron Spectrosc. Relat. Phenom., 1980, 20, 149. [all data]
Garand, Yacovitch, et al., 2010
Garand, E.; Yacovitch, T.I.; Zhou, J.; Sheehan, S.M.; Neumark, D.M.,
Slow photoelectron velocity-map imaging of the CnH- (n=5-9) anions,
Chem. Sci., 2010, 1, 2, 192-201, https://doi.org/10.1039/c0sc00164c
. [all data]
Natterer, Koch, et al., 1994
Natterer, J.; Koch, W.; Schroder, D.; Goldberg, N.; Schwarz, H.,
Combined experimental and theoretical study of the C-H bond strength and the gas phase acidity of triacetylene, C6H2, and the electron affinity of the C6H. radical,
Chem. Phys. Lett., 1994, 229, 4-5, 429, https://doi.org/10.1016/0009-2614(94)01075-7
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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