Hyperconjugation in Carbocations, a BLW Study with DFT approximation
The geometry of ethyl cation is discussed with a high level optimization (CCSD/cc-pvQZ), 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 ene...
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| Asıl Yazarlar: | , |
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| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
Frontiers Media S.A.
2014-01-01
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| Seri Bilgileri: | Frontiers in Chemistry |
| Konular: | |
| Online Erişim: | http://journal.frontiersin.org/Journal/10.3389/fchem.2013.00037/full |
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