Destabilised carbocations: A comparison of the C2H4NS+ and C2H4NO+ potential energy surfaces
โ Scribed by C.F. Rodriquez; D.Lj. Vuckovic; R.K. Milburn; A.C. Hopkinson
- Book ID
- 114142241
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 579 KB
- Volume
- 401
- Category
- Article
- ISSN
- 0166-1280
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๐ SIMILAR VOLUMES
The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.
Ab initio MO calculations have been performed for neutral and cationic CzHzFz structures. Olefinic and carbene structures are investigated for the neutral isomers, while olefinic, carbene, and fluoronium-type cations are found. Stability orders and rotational barriers are discussed in terms of orbit