tBuCH(Me)O anion
- Formula: C6H13O-
- Molecular weight: 101.1674
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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 |
|---|---|---|---|
| 1.9817 ± 0.0043 | LPD | Mihalick, Gatev, et al., 1996 | Derived BDE: 103.3±2.8 kcal/mol |
| 2.02 ± 0.13 | D-EA | Bartmess, Scott, et al., 1979 | value altered from reference due to change in acidity scale |
Protonation reactions
C6H13O- + =
By formula: C6H13O- + H+ = C6H14O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 371.9 ± 2.0 | kcal/mol | D-EA | Mihalick, Gatev, et al., 1996 | gas phase; Derived BDE: 103.3±2.8 kcal/mol |
| ΔrH° | 371.4 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
| ΔrH° | 371.1 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 365.1 ± 2.0 | kcal/mol | IMRE | Clifford, Wenthold, et al., 1998 | gas phase |
| ΔrG° | 365.3 ± 2.1 | kcal/mol | H-TS | Mihalick, Gatev, et al., 1996 | gas phase; Derived BDE: 103.3±2.8 kcal/mol |
| ΔrG° | 364.8 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
| ΔrG° | 364.5 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
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.
Mihalick, Gatev, et al., 1996
Mihalick, J.E.; Gatev, G.G.; Brauman, J.I.,
Electron Photodetachment Spectroscopy of Solvated Anions: RO.HF- or ROH.F-?,
J. Am. Chem. Soc., 1996, 118, 49, 12424, https://doi.org/10.1021/ja954202k
. [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]
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]
Clifford, Wenthold, et al., 1998
Clifford, E.P.; Wenthold, P.G.; Gareyev, R.; Lineberger, W.C.; DePuy, C.H.; Bierbaum, V.M.; Ellison, G.B.,
Photoelectron spectroscopy, gas phase acidity, and thermochemistry of tert-butyl hydroperoxide: Mechanisms for the rearrangement of peroxyl radicals,
J. Chem. Phys., 1998, 109, 23, 10293-10310, https://doi.org/10.1063/1.477725
. [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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