1,3,5-Hexatriyne


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.

Data compiled by: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
9.04250.Dorofeeva O.V., 1991There is an appreciable difference with other statistically calculated values [ Dessau L., 1988] because the authors used the estimated values of vibrational frequencies instead of experimental ones.
12.21100.
15.82150.
19.45200.
23.70273.15
24.84 ± 0.48298.15
24.916300.
28.317400.
30.629500.
32.395600.
33.848700.
35.088800.
36.162900.
37.0941000.
37.9061100.
38.6141200.
39.2331300.
39.7711400.
40.2441500.
40.6571600.
41.0211700.
41.3411800.
41.6231900.
41.8742000.

Reaction 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.

Data compiled by: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C6H- + Hydrogen cation = 1,3,5-Hexatriyne

By formula: C6H- + H+ = C6H2

Quantity Value Units Method Reference Comment
Δr358.8 ± 5.0kcal/molD-EAGarand, Yacovitch, et al., 2010gas phase; Calns says linear H-terminated structure for anion
Δr355.2 ± 3.1kcal/molG+TSNatterer, Koch, et al., 1994gas phase; Acidity between (Me3Si)2NH and 4-Me-pyrazole
Quantity Value Units Method Reference Comment
Δr350.6 ± 5.1kcal/molH-TSGarand, Yacovitch, et al., 2010gas phase; Calns says linear H-terminated structure for anion
Δr347.0 ± 3.0kcal/molIMRBNatterer, Koch, et al., 1994gas phase; Acidity between (Me3Si)2NH and 4-Me-pyrazole

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:
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 ± 0.02PEBieri, Burger, et al., 1977LLK
9.50PEBrogli, Heilbronner, et al., 1973LLK
9.63PEBieri and Asbrink, 1980Vertical value; LLK

De-protonation reactions

C6H- + Hydrogen cation = 1,3,5-Hexatriyne

By formula: C6H- + H+ = C6H2

Quantity Value Units Method Reference Comment
Δr358.8 ± 5.0kcal/molD-EAGarand, Yacovitch, et al., 2010gas phase; Calns says linear H-terminated structure for anion; B
Δr355.2 ± 3.1kcal/molG+TSNatterer, Koch, et al., 1994gas phase; Acidity between (Me3Si)2NH and 4-Me-pyrazole; B
Quantity Value Units Method Reference Comment
Δr350.6 ± 5.1kcal/molH-TSGarand, Yacovitch, et al., 2010gas phase; Calns says linear H-terminated structure for anion; B
Δr347.0 ± 3.0kcal/molIMRBNatterer, Koch, et al., 1994gas phase; Acidity between (Me3Si)2NH and 4-Me-pyrazole; B

References

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

Dorofeeva O.V., 1991
Dorofeeva O.V., Thermodynamic properties of linear carbon chain molecules with conjugated triple bonds. Part I. Polyacetylenes, H(CC)nH (n=2-6), cyanopolyacetylenes, H(CC)nCN (n=1-5), and dicyanopolyacetylenes, NC(CC)nCN (n=1-4), Thermochim. Acta, 1991, 178, 273-286. [all data]

Dessau L., 1988
Dessau L., Vibrations and thermodynamic functions of long-chain acetylenes, Z. Phys. Chem. (Leipzig), 1988, 269, 187-190. [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]

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]


Notes

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