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IJC-A Vol.48A(08) [August 2009] >

Title: Density functional theory investigation of electrophilic addition reaction of chlorine to 3,4-benzobicyclo[3.2.1]-octadiene
Authors: Abbasoglu, Rza
Magerramov, Abel
Keywords: Theoretical chemistry
Electrophilic additions
Density functional calculations
Addition reactions
Geometric optimization
Issue Date: Aug-2009
Publisher: CSIR
Abstract: Full geometric optimization of 3,4-benzobicyclo[3.2.1]- octadiene (BBOD) has been carried out by DFT/B3LYP method using the 6-311G(d), 6-311G(d,p) and 6-311+G(d,p) basis sets. The double bond is endo-pyramidalized and its two faces are not equivalent. The BBOD-Cl2 system have been investigated by B3LYP/6-311+G(d,p) method and stable configurations determined. The stable configurations of the BBOD-Cl2 system correspond to BBOD…Cl2(exo) and BBOD…Cl2(endo) molecular complexes which are formed by the exo and endo orientation respectively of Cl2 molecule to the double bond of BBOD in axial position. Exo-complex is relatively more stable than the endo-complex. Exo-chloronium cation was found to be more stable than endo-chloronium cation by the DFT method. Exo-facial selectivity is expected in the addition reaction to BBOD of chlorine. The non-classical delocalized chlorocarbonium cation(IV) is the most stable ion among the cationic intermediates, and the ionic addition reaction occurs via this cation. The mechanism of the addition reaction is also discussed.
Page(s): 1091-1095
ISSN: 0975-0975 (Online); 0376-4710 (Print)
Source:IJC-A Vol.48A(08) [August 2009]

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