Hyperconjugation in Carbocations, a BLW Study with DFT approximation
نویسندگان
چکیده
منابع مشابه
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(+) atom. This energy is defined as the energy difference between the delocalized (standard) calcula...
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ژورنال
عنوان ژورنال: Frontiers in Chemistry
سال: 2014
ISSN: 2296-2646
DOI: 10.3389/fchem.2013.00037