1,3-Bis(methylene)cyclobutane
- Formula: C6H8
- Molecular weight: 80.1277
- IUPAC Standard InChI: InChI=1S/C6H8/c1-5-3-6(2)4-5/h1-4H2
- IUPAC Standard InChIKey: DTSPMBOMCCTXSG-UHFFFAOYSA-N
- CAS Registry Number: 2045-78-5
- Chemical structure:
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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 as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C6H8+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.7 | PE | Hemmersbach, Klessinger, et al., 1978 | LLK |
| 9.08 ± 0.03 | PE | Hemmersbach, Klessinger, et al., 1978 | Vertical value; LLK |
De-protonation reactions
C6H7- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1534. ± 13. | kJ/mol | G+TS | Hill and Squires, 1998 | gas phase; acidity between MeCHO, (FCH2)2CHOH. Reprotonate to conjugated form, ΔGacid=361.9, IMRB; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1500. ± 13. | kJ/mol | IMRB | Hill and Squires, 1998 | gas phase; acidity between MeCHO, (FCH2)2CHOH. Reprotonate to conjugated form, ΔGacid=361.9, IMRB; B |
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.
Hemmersbach, Klessinger, et al., 1978
Hemmersbach, P.; Klessinger, M.; Bruckmann, P.,
Electronic structure of exo-dimethylenecycloalkanes,
J. Am. Chem. Soc., 1978, 100, 6344. [all data]
Hill and Squires, 1998
Hill, B.T.; Squires, R.R.,
Synthesis and Characterization of the Negative Ion of non-Kekule` Benzene,
J. Chem. Soc. Perkin Trans., 1998, 2, 5, 1027, https://doi.org/10.1039/a707470k
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, 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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