Structural and vibrational characterization of 1-(diaminomethylene)-thiouron-1-ium 4-aminobenzoate.

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorPerpétuo, Genivaldo Julio-
Autor(es): dc.creatorJanczak, Jan-
Data de aceite: dc.date.accessioned2025-08-21T15:26:37Z-
Data de disponibilização: dc.date.available2025-08-21T15:26:37Z-
Data de envio: dc.date.issued2023-01-17-
Data de envio: dc.date.issued2023-01-17-
Data de envio: dc.date.issued2020-
Fonte completa do material: dc.identifierhttp://www.repositorio.ufop.br/jspui/handle/123456789/15997-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S0022286021003124-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.molstruc.2021.130181-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1014904-
Descrição: dc.descriptionThe single crystals of 1-(diaminomethylene)thiouron-1-ium 4-aminobenzoate, (C2H7N4S)-(NH2C6H4COO), (1) suitable for the X-ray analysis were grown using a solution growth technique room temperature. Recrystallization of 1 in heavy water (three-times) yield respective deuterated analogue, (C2D7N4S)(ND2C6H4COO), (1d). The X-ray single crystals analyses show that both, protiated and deuterated, compounds crystallize in the same crystal system with quite similar lattice parameters. The conformation of the 1-(diaminomethylene)thiouron-1-ium cation is not strictly planar, but slightly twisted. The 4-aminobenzoate(-) anion is also non-planar. The planar COO− group is inclined to the plane of aromatic ring by 5.2(2)o. In the crystal the oppositely charged units, i.e. 1-(diaminomethylene)thiouron- 1-ium cation and 4-aminobenzoate anion interact via two of almost linear N–H...O hydrogen bonds with a graph of R2 2(8), that are further interact each other forming three dimensional hydrogen-bonded net- work. Hirshfeld surface and the analysis of 2D fingerprint plots are illustrating both quantitatively and qualitatively interactions governing the supramolecular assemblies. The compound was also characterised by the FT-IR and Raman spectroscopy. The vibrational assignments have been supported by the isotopic frequency shift as well as by the DFT calculations.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Direitos: dc.rightsrestrito-
Palavras-chave: dc.subjectCrystal structure-
Palavras-chave: dc.subjectHydrogen bonds-
Palavras-chave: dc.subjectHirshfeld surface-
Palavras-chave: dc.subjectIR and Raman spectroscopy-
Título: dc.titleStructural and vibrational characterization of 1-(diaminomethylene)-thiouron-1-ium 4-aminobenzoate.-
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