CH2=C=CH anion
- Formula: C3H3-
- Molecular weight: 39.0565
- CAS Registry Number: 64066-06-4
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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
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Individual Reactions
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 380.0 ± 2.0 | kcal/mol | D-EA | Robinson, Polak, et al., 1995 | gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic. |
ΔrH° | 381.4 ± 3.1 | kcal/mol | G+TS | Robinson, Polak, et al., 1995 | gas phase; Relative to MeOH at 375.0; kinetic scheme factors in isomerization |
ΔrH° | 380.6 ± 2.1 | kcal/mol | D-EA | Oakes and Ellison, 1983 | gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 372.8 ± 3.0 | kcal/mol | IMRE | Robinson, Polak, et al., 1995 | gas phase; Relative to MeOH at 375.0; kinetic scheme factors in isomerization |
ΔrG° | 372.0 ± 2.2 | kcal/mol | H-TS | Oakes and Ellison, 1983 | gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic. |
Vibrational and/or electronic energy levels
Go To: Top, Reaction thermochemistry 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: A
Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
---|---|---|---|---|---|---|---|
Td = 7410 | gas | Oakes and Ellison, 1983 | |||||
Robinson, Polak, et al., 1995 | |||||||
State: X
Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
---|---|---|---|---|---|---|---|
C3 a-stretch | 1857.9 | Ne | IR | Forney, Jacox, et al., 2001 | |||
687.0 | Ne | IR | Forney, Jacox, et al., 2001 | ||||
Additional references: Jacox, 1998, page 311; Jacox, 2003, page 316
Notes
d | Photodissociation threshold |
References
Go To: Top, Reaction thermochemistry 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.
Robinson, Polak, et al., 1995
Robinson, M.S.; Polak, M.L.; Bierbaum, V.M.; DePuy, C.H.; Lineberger, W.C.,
Experimental Studies of Allene, Methylacetylene, and the Propargyl Radical: Bond Dissociation Energies, Gas-Phase Acidities, and Ion-Molecule Chemistry,
J. Am. Chem. Soc., 1995, 117, 25, 6766, https://doi.org/10.1021/ja00130a017
. [all data]
Oakes and Ellison, 1983
Oakes, J.M.; Ellison, B.G.,
Photoelectron spectroscopy of the allenyl anion CH2=C=CH-,
J. Am. Chem. Soc., 1983, 105, 2969. [all data]
Forney, Jacox, et al., 2001
Forney, D.; Jacox, M.E.; Lugez, C.L.; Thompson, W.E.,
Matrix isolation study of the interaction of excited neon atoms with allene and propyne: Infrared spectra of H[sub 2]CCCH[sub 2][sup +] and H[sub 2]CCCH[sup -],
J. Chem. Phys., 2001, 115, 18, 8418, https://doi.org/10.1063/1.1402998
. [all data]
Jacox, 1998
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules: supplement A,
J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017
. [all data]
Jacox, 2003
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules: supplement B,
J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Vibrational and/or electronic energy levels, 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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