O ensino de reações orgânicas usando química computacional: I. reações de adição eletrofílica a alquenos

Arquimedes Mariano, Elizete Ventura, Silmar A. do Monte, Claudia F. Braga, Antônio B. Carvalho, Regiane C. M. U. Araújo, Otávio L. Santana
2008 Química Nova  
Recebido em 30/10/06; aceito em 26/10/07; publicado na web em 9/4/08 TEACHING ORGANIC REACTIONS USING COMPUTATIONAL CHEMISTRY: I. ELECTROPHILIC ADDITION REACTIONS TO ALKENES. Basic concepts that play an important role in some organic reactions are revisited in this paper, which reports a pedagogical experience involving undergraduate and graduate students. A systematic procedure has been applied in order to use widespread available computational tools. This paper aims to discuss the use of
more » ... ters in teaching electrophilic addition reactions to alkenes. Two classical examples have been investigated: addition to non-conjugated alkenes and addition to conjugated dienes. The results were compared with those normally discussed in organic textbooks. Several important concepts, such as conformational analysis and energy control (kinetic and thermodynamic) involved in reaction mechanisms can be taught more efficiently if one connects theoretical and practical tools.
doi:10.1590/s0100-40422008000500055 fatcat:lkyc6bsxnzdmlfevujxoahfgh4