1,3,5-Hexatriene, (E)-
- Formula: C6H8
- Molecular weight: 80.1277
- IUPAC Standard InChIKey: AFVDZBIIBXWASR-AATRIKPKSA-N
- CAS Registry Number: 821-07-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Stereoisomers:
- Other names: (E)-1,3,5-Hexatriene; trans-Hexatriene; trans-1,3,5-Hexatriene; 1,3,5-Hexatriene, trans-; (E)-CH2=CHCH=CHCH=CH2
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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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C6H8+ (ion structure unspecified)
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.30 ± 0.02 | PE | Allan, Dannacher, et al., 1980 | LLK |
8.29 ± 0.02 | PE | Bieri, Burger, et al., 1977 | LLK |
8.27 | S | Gavin and Rice, 1974 | LLK |
8.29 | PE | Beez, Bieri, et al., 1973 | LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H3+ | 14.65 ± 0.10 | C2H2+CH3? | EI | Franklin and Carroll, 1969 | RDSH |
C6H7+ | 9.95 | H | PIPECO | Lias and Ausloos, 1985 | LBLHLM |
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.
Allan, Dannacher, et al., 1980
Allan, M.; Dannacher, J.; Maier, J.P.,
Radiative and fragmentation decay of the cations of trans- and cis 1,3,5-hexatriene of all trans-1,3,5-heptatriene in the A(π-1) states, studied by emission photoelectron-photoion coincidence spectroscopy,
J. Chem. Phys., 1980, 73, 3114. [all data]
Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P.,
Valence ionization enrgies of hydrocarbons,
Helv. Chim. Acta, 1977, 60, 2213. [all data]
Gavin and Rice, 1974
Gavin, R.M., Jr.; Rice, S.A.,
Spectroscopic properties of polyenes. II. The vacuum ultraviolet spectra of cis- and trans-1,3,5-hexatriene,
J. Chem. Phys., 1974, 60, 3231. [all data]
Beez, Bieri, et al., 1973
Beez, M.; Bieri, G.; Bock, H.; Heilbronner, E.,
The ionization potentials of butadiene, hexatriene, andtheir methyl derivatives: evidence for through space interaction between double bond π-orbitals and non-bonded pseudo-π orbitals of methyl groups?,
Helv. Chim. Acta, 1973, 56, 1028. [all data]
Franklin and Carroll, 1969
Franklin, J.L.; Carroll, S.R.,
Effect of molecular structure on ionic decomposition. II. An electron-impact study of 1,3-and 1,4-cyclohexadiene and 1,3,5-hexatriene,
J. Am. Chem. Soc., 1969, 91, 6564. [all data]
Lias and Ausloos, 1985
Lias, S.G.; Ausloos, P.,
Structures of C6H7+ ions formed in unimolecular and bimolecular reactions,
J. Chem. Phys., 1985, 82, 3613. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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