O ensino de reações orgânicas usando química computacional: I. reações de adição eletrofílica a alquenos Teaching organic reactions using computational chemistry: I. eletrophilic addition reactions to alkenes

Abstract

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 computers 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.

Keywords

• organic mechanism teaching
• electrophilic reaction
• quantum chemistry