Hyperconjugation in Carbocations, a BLW Study with DFT approximation

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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Bibliographic Details
Main Authors: Stephane eHumbel, Zakaria eAlamiddine
Format: Article
Language:English
Published: Frontiers Media S.A. 2014-01-01
Series:Frontiers in Chemistry
Subjects:
Silicon
conjugation
Valence Bond
carbocation
hyperconjugation
Online Access:http://journal.frontiersin.org/Journal/10.3389/fchem.2013.00037/full

Internet

http://journal.frontiersin.org/Journal/10.3389/fchem.2013.00037/full

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