Understanding the conformational changes and molecular structure of furoyl thioureas upon substitution.

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorRamos Cairo, Raúl-
Autor(es): dc.creatorPlutín Stevens, Ana María-
Autor(es): dc.creatorOliveira, Tamires Donizeth de-
Autor(es): dc.creatorBatista, Alzir Azevedo-
Autor(es): dc.creatorCastellano, Eduardo Ernesto-
Autor(es): dc.creatorDuque, Julio-
Autor(es): dc.creatorSoria, Delia Beatriz-
Autor(es): dc.creatorFantoni, Adolfo Carlos-
Autor(es): dc.creatorCorrea, Rodrigo de Souza-
Autor(es): dc.creatorErben, Mauricio Federico-
Data de aceite: dc.date.accessioned2025-08-21T15:05:18Z-
Data de disponibilização: dc.date.available2025-08-21T15:05:18Z-
Data de envio: dc.date.issued2018-03-15-
Data de envio: dc.date.issued2018-03-15-
Data de envio: dc.date.issued2017-
Fonte completa do material: dc.identifierhttp://www.repositorio.ufop.br/handle/123456789/9637-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.saa.2016.12.038-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1002199-
Descrição: dc.description1-Acyl thioureas [R1C(O)NHC(S)NR2R3] are shown to display conformational flexibility depending on the degree of substitution at the nitrogen atom. The conformational landscape and structural features for two closely related thioureas having R1=2-furoyl have been studied. The un-substituted 2-furoyl thiourea (I) and its dimethyl analogue, i.e. 1-(2-furoyl)-3,3-dimethyl thiourea (II), have been synthesized and fully characterized by spectroscopic (FT-IR, 1H and 13C NMR) and elemental analysis. According to single crystal X-ray diffraction analysis, compounds I and II crystallize in the monoclinic space group P21/c. In the compound I, the trans–cis geometry of the almost planar thiourea unit is stabilized by intramolecular N\\H⋯O_C hydrogen bond between the H atom of the cis thioamide and the carbonyl O atom. In compound II, however, the acyl thiourea group is non-planar, in good agreement with the potential energy curve computed at the B3LYP/6-31+G(d,p) level of approximation. Centrosymmetric dimers generated by intermolecular N\\H⋯S_C hydrogen bond forming R2 2 (8) motif are present in the crystals. Intermolecular interactions have been rationalized in terms of topological partitions of the electron distributions and Hirshfeld surface analysis, which showed the occurrence of S⋯H, O⋯H and H⋯H contacts that display an important role to crystal packing stabilization of both thiourea derivatives.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Direitos: dc.rightsaberto-
Direitos: dc.rightsO periódico Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy concede permissão para depósito deste artigo no Repositório Institucional da UFOP. Número da licença: 4211371480250.-
Palavras-chave: dc.subjectThiourea derivatives-
Palavras-chave: dc.subjectVibrational spectroscopy-
Palavras-chave: dc.subjectSingle crystal structure determination-
Palavras-chave: dc.subjectMolecular conformation-
Título: dc.titleUnderstanding the conformational changes and molecular structure of furoyl thioureas upon substitution.-
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