A new synthetic route and comprehensive topological study of a benzimidazole derivative

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.

Descrição

Palavras-chave

Benzimidazole derivative, X-ray diffraction, Supramolecular arrangement, QTAIM analysis

Citação

DUARTE, Vitor S. et al. A new synthetic route and comprehensive topological study of a benzimidazole derivative. Journal of the Brazilian Chemical Society, Campinas, v. 33, n. 3, p. 291-302, 2022. DOI: 10.21577/0103-5053.20210149. Disponível em: https://jbcs.sbq.org.br/default.asp?ed=324. Acesso em: 29 set. 2023.