3-Br-bicyclo[1.1.1]pentane-1-CO2 anion
- Formula: C6H6BrO2-
- Molecular weight: 190.015
- Information on this page:
- Options:
Reaction thermochemistry data
Go To: Top, Gas phase ion energetics 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: 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
C6H6BrO2- + = C6H7BrO2
By formula: C6H6BrO2- + H+ = C6H7BrO2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 335.7 ± 2.1 | kcal/mol | G+TS | Adcock, Baran, et al., 2005 | gas phase; Entropy of acidity reassigned at 24 eu; authors did not take symmetry changes into account |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 328.6 ± 2.0 | kcal/mol | CIDC | Adcock, Baran, et al., 2005 | gas phase; Entropy of acidity reassigned at 24 eu; authors did not take symmetry changes into account |
Gas phase ion energetics data
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: John E. Bartmess
Electron affinity of neutral species
| EAneutral (eV) | Method | Reference | Comment |
|---|---|---|---|
| 3.94 ± 0.13 | D-EA | Adcock, Baran, et al., 2005 | Entropy of acidity reassigned at 24 eu; authors did not take symmetry changes into account |
Protonation reactions
C6H6BrO2- + = C6H7BrO2
By formula: C6H6BrO2- + H+ = C6H7BrO2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 335.7 ± 2.1 | kcal/mol | G+TS | Adcock, Baran, et al., 2005 | gas phase; Entropy of acidity reassigned at 24 eu; authors did not take symmetry changes into account |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 328.6 ± 2.0 | kcal/mol | CIDC | Adcock, Baran, et al., 2005 | gas phase; Entropy of acidity reassigned at 24 eu; authors did not take symmetry changes into account |
References
Go To: Top, Reaction thermochemistry data, 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.
Adcock, Baran, et al., 2005
Adcock, W.; Baran, Y.; Filippi, A.; Speranza, M.; Trout, N.A.,
Polar substituent effects in the bicyclo[1.1.1]pentane ring system: Acidities of 3-substituted bicyclo[1.1.1]pentane-1-carboxylic acids,
J. Org. Chem., 2005, 70, 3, 1029-1034, https://doi.org/10.1021/jo040236b
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, 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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.