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Title: Supramolecular hydrogen-bonding network in 1-(diaminomethylene)thiouron-1-ium 4-hydroxybenzenesulfonate crystal.
Authors: Perpétuo, Genivaldo Julio
Gonçalves, Rafael Silva
Janczak, Jan
Keywords: Crystal structure
Hydrogen bonds
Vibrational spectroscopy
Issue Date: 2015
Citation: PERTÚO, G. J.; GONÇALVES, R. S.; JANCZAK, J. Supramolecular hydrogen-bonding network in 1-(diaminomethylene)thiouron-1-ium 4-hydroxybenzenesulfonate crystal. Journal of Molecular Structure, v. 1096, p. 74-83, 2015. Disponível em: <>. Acesso em: 07 ago. 2016.
Abstract: The single crystals of 1-(diaminomethylene)thiouron-1-ium 4-hydroxybenzenesulfonate were grown using a solution growth technique. The compound crystallises in the centrosymmetric P21/c space group of the monoclinic system. The conformation of the 1-(diaminomethylene)thiouron-1-ium cation is not strictly planar, but twisted. Both arms of the cation are oppositely rotated by 8.5(1)_ around the CAN bonds involving the central N atom. The arrangement of oppositely charged components, i.e. 1-(diamino methylene)thiouron-1-ium cations and 4-hydroxybenzenesulfonate anions in the crystal is mainly determined by ionic and hydrogen-bonding interactions forming supramolecular network. The possible hydrogen bonding interactions between cation and anion units were analysed on the basis of molecular orbital calculations. The obtained deuterated analogue crystallises similar as H-compound in the monoclinic system (P21/c) with quite similar lattice parameters. The compound was also characterised by the FT-IR and Raman spectroscopies. The characteristic bands of the functional and skeletal groups of the protiated and deuterated analogue of 1-(diaminomethylene)thiouron-1-ium 4-hydroxybenzenesulfonate are discussed.
ISSN: 0022-2860
metadata.dc.rights.license: O periódico Journal of Molecular Structure concede permissão para depósito deste artigo no Repositório Institucional da UFOP. Número da licença: 3934301130017.
Appears in Collections:DEFIS - Artigos publicados em periódicos

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