A new synthetic route and comprehensive topological study of a benzimidazole derivative
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2022
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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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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.