Resumo

CAPPETTA, Jorge Esteban  e  MICHELI, César Alfonso. Computational execies to study reactions of Bimolecular aromatic nucleophilic substitution. Educ. quím [online]. 2019, vol.30, n.1, pp.80-92.  Epub 14-Out-2019. ISSN 0187-893X.  https://doi.org/10.22201/fq.18708404e.2019.1.63867.

In the present work it is evident how, using computational methodologies of simulation using programs until the semi-empirical level (PM6), the structural and energetic analysis can be compared of four similar reactions in their development, occurring with the same underlying mechanism: bimolecular aromatic nucleophilic substitution. This aims to stimulate the management of basic organic computational chemistry, tertiary-level faculty and university students in the area of ​​exact sciences. To this end, they will be oriented to validate the results obtained by simulation, interpreting them through the use of the classical language of mechanistic organic chemistry, without attempting to address problems of this type with more advanced methodologies that would exceed the level of interpretation reached in this proposal.

Palavras-chave : Nucleophilic aromatic bimolecular substitution; bivalent sulphur organic compounds; computational organic chemistry; compared reactivity.