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Hyperconjugation in Carbocations, a BLW Study with DFT approximation
The geometry of ethyl cation is discussed, and the hyperconjugation effect in carbocations is evaluated at the B3LYP/6-311G(d) level. The Block Localized Wavefunction (BLW) method is used for all evaluations of the hyperconjugation, considered as the energy gained by the delocalization onto the C(+)...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2014
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3982569/ https://www.ncbi.nlm.nih.gov/pubmed/24790968 http://dx.doi.org/10.3389/fchem.2013.00037 |