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Use este identificador para citar ou linkar para este item: https://repositorio.ufba.br/handle/ri/26270
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dc.contributor.authorOliveira, Boaz G.-
dc.contributor.authorAraújo, Regiane C. M. U.-
dc.creatorOliveira, Boaz G.-
dc.creatorAraújo, Regiane C. M. U.-
dc.date.accessioned2018-06-29T11:46:21Z-
dc.date.issued2012-
dc.identifier.issn1610-2940-
dc.identifier.urihttp://repositorio.ufba.br/ri/handle/ri/26270-
dc.descriptionTexto completo: acesso restrito. p. 2845-2854pt_BR
dc.description.abstractB3LYP calculations, ChelpG atomic charges, and quantum theory of atoms in molecules (QTAIM) integrations were used to investigate the binary (1:1) and ternary (1:2) hydrogen-bonded complexes formed by aziridine (1) and ammonia (2). In a series of analysis, geometry data, electronic parameters, vibrational oscillators, and topological descriptors were used to evaluate hydrogen bond strength, and additionally to determine the more prominent molecular deformations upon the formation of C2H5N···NH3 (1:1) and C2H5N···2NH3 (1:2) systems. Taking a spectroscopic viewpoint, results obtained from analysis of the harmonic infrared spectrum were examined. From these, new vibrational modes and red- and blue-shifts related to the stretch frequencies of either donors or acceptors of protons were identified. Furthermore, the molecular topology of the electronic density modeled in accord with QTAIM was absolutely critical in defining bond critical points (BCP) and ring critical points (RCP) on the heterocyclic structures. Taking all the results together allowed us to identify and characterize all the N···H hydrogen bonds, as well as the strain ring of the aziridine and its stability.pt_BR
dc.language.isoenpt_BR
dc.rightsAcesso Abertopt_BR
dc.sourcehttp://dx.doi.org/ 10.1007/s00894-011-1300-4pt_BR
dc.subjectHydrogen bondpt_BR
dc.subjectAziridinept_BR
dc.subjectAmmoniapt_BR
dc.subjectB3LYPpt_BR
dc.subjectChelpGpt_BR
dc.subjectQTAIMpt_BR
dc.titleTheoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strengthpt_BR
dc.title.alternativeJournal of Molecular Modelingpt_BR
dc.typeArtigo de Periódicopt_BR
dc.identifier.numberv. 18, n. 6pt_BR
dc.embargo.liftdate10000-01-01-
dc.publisher.countryBrasilpt_BR
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