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Campo Dublin Core | Valor | Idioma |
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dc.contributor.author | Ramos Cairo, Raúl | - |
dc.contributor.author | Plutín Stevens, Ana María | - |
dc.contributor.author | Oliveira, Tamires Donizeth de | - |
dc.contributor.author | Batista, Alzir Azevedo | - |
dc.contributor.author | Castellano, Eduardo Ernesto | - |
dc.contributor.author | Duque, Julio | - |
dc.contributor.author | Soria, Delia Beatriz | - |
dc.contributor.author | Fantoni, Adolfo Carlos | - |
dc.contributor.author | Correa, Rodrigo de Souza | - |
dc.contributor.author | Erben, Mauricio Federico | - |
dc.date.accessioned | 2018-03-15T13:28:02Z | - |
dc.date.available | 2018-03-15T13:28:02Z | - |
dc.date.issued | 2017 | - |
dc.identifier.citation | RAMOS CAIRO, R. et al. Understanding the conformational changes and molecular structure of furoyl thioureas upon substitution. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, v. 176, p. 8-17, abr. 2017. Disponível em: <http://www.sciencedirect.com/science/article/pii/S1386142516307715>. Acesso em: 15 set. 2017. | pt_BR |
dc.identifier.issn | 1386-1425 | - |
dc.identifier.uri | http://www.repositorio.ufop.br/handle/123456789/9637 | - |
dc.description.abstract | 1-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. | pt_BR |
dc.language.iso | en_US | pt_BR |
dc.rights | aberto | pt_BR |
dc.subject | Thiourea derivatives | pt_BR |
dc.subject | Vibrational spectroscopy | pt_BR |
dc.subject | Single crystal structure determination | pt_BR |
dc.subject | Molecular conformation | pt_BR |
dc.title | Understanding the conformational changes and molecular structure of furoyl thioureas upon substitution. | pt_BR |
dc.type | Artigo publicado em periodico | pt_BR |
dc.rights.license | O periódico Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy concede permissão para depósito deste artigo no Repositório Institucional da UFOP. Número da licença: 4211371480250. | pt_BR |
dc.identifier.doi | https://doi.org/10.1016/j.saa.2016.12.038 | - |
Aparece nas coleções: | DEQUI - Artigos publicados em periódicos |
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