A New Synthetic Route and Comprehensive Topological Study of a Benzimidazole Derivative

AUTOR(ES)

Duarte, Vitor S; Naves, Raquel F; Bortoluzzi, Adailton J; Faria, Eduardo C. M; Silva, Aline M. da; Oliveira, Guilherme R; Alonso, Christian G; Napolitano, Hamilton B

FONTE

Journal of the Brazilian Chemical Society

DATA DE PUBLICAÇÃO

2022

RESUMO

Benzimidazole and its derivatives are molecules that have diverse biological properties, therefore we synthesized and studied a new benzimidazole to understand their physical/chemical properties. The compound was obtained through a new synthetic route, using graphite oxide, in the absence of solvent, with crystalline packaging supported by C-H…N and C-H…π interactions. According to the frontier molecular orbitals, the compound is kinetically stable while the molecular electrostatic potential map confirms the site of molecular interactions involving nitrogen atoms and the π-system. This comprehensive study on synthesis, structural description and theoretical calculations can support ongoing studies in pharmaceutical science.

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