tBuO anion
- Formula: C4H9O-
- Molecular weight: 73.1142
- CAS Registry Number: 16331-65-0
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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 by: John E. Bartmess
Electron affinity of neutral species
EAneutral (eV) | Method | Reference | Comment |
---|---|---|---|
1.9090 ± 0.0040 | LPES | Ramond, Davico, et al., 2000 | |
1.912 ± 0.054 | LPES | Ellison, Engleking, et al., 1982 | |
1.91 ± 0.10 | D-EA | Bartmess, Scott, et al., 1979 | value altered from reference due to change in acidity scale |
1.870 ± 0.010 | PD | Janousek, Zimmerman, et al., 1978 | |
<1.869 ± 0.039 | PD | Reed and Brauman, 1975 |
Protonation reactions
By formula: C4H9O- + H+ = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 374.7 ± 1.0 | kcal/mol | D-EA | Ramond, Davico, et al., 2000 | gas phase |
ΔrH° | 374.6 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 376.00 ± 0.70 | kcal/mol | CIDT | DeTuri and Ervin, 1999 | gas phase |
ΔrH° | 374.3 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 368.1 ± 1.1 | kcal/mol | H-TS | Ramond, Davico, et al., 2000 | gas phase |
ΔrG° | 368.0 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 367.7 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
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.
Ramond, Davico, et al., 2000
Ramond, T.M.; Davico, G.E.; Schwartz, R.L.; Lineberger, W.C.,
Vibronic structure of alkoxy radicals via photoelectron spectroscopy,
J. Chem. Phys., 2000, 112, 3, 1158-1169, https://doi.org/10.1063/1.480767
. [all data]
Ellison, Engleking, et al., 1982
Ellison, G.B.; Engleking, P.C.; Lineberger, W.C.,
Photoelectron spectroscopy of alkoxide and enolate negative ions,
J. Phys. Chem., 1982, 86, 4873. [all data]
Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr.,
The gas phase acidity scale from methanol to phenol,
J. Am. Chem. Soc., 1979, 101, 6047. [all data]
Janousek, Zimmerman, et al., 1978
Janousek, B.K.; Zimmerman, A.H.; Reed, K.J.; Brauman, J.I.,
Electron detachment from aliphatic molecular anions. Gas phase electron affinites of methoxyl, tert-butoxyl, and neopentoxyl radicals,
J. Am. Chem. Soc., 1978, 100, 6142. [all data]
Reed and Brauman, 1975
Reed, K.J.; Brauman, J.I.,
Electron affinities of alkoxy radicals and the bond dissociation energies in aliphatic alcohols,
J. Am. Chem. Soc., 1975, 97, 1625. [all data]
DeTuri and Ervin, 1999
DeTuri, V.F.; Ervin, K.M.,
Competitive threshold collision-induced dissociation: Gas-phase acidities and bond dissociation energies for a series of alcohols,
J. Phys. Chem. A, 1999, 103, 35, 6911-6920, https://doi.org/10.1021/jp991459m
. [all data]
Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G.,
The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols,
Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
EAneutral Electron affinity of neutral species 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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