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Title: Structural and spectroscopic characterization of bis[1- (diaminomethylene)thiouron-1-ium] naphthalene-1,5-disulfonate.
Authors: Felix, Marcela Campanha
Perpétuo, Genivaldo Julio
Janczak, Jan
Keywords: Crystal structure
Hydrogen bond
Hirshfeld surface
Vibrational spectroscopy
Issue Date: 2018
Citation: FELIX, M. C.; PERPÉTUO, G. J.; JANCZAK, J. Structural and spectroscopic characterization of bis[1- (diaminomethylene)thiouron-1-ium] naphthalene-1,5-disulfonate. Journal of Molecular Structure, v. 1171, p. 411-419, 2018. Disponível em: <>. Acesso em: 19 mar. 2019.
Abstract: Single crystals of bis[1-(diaminomethylene)thiouron-1-ium] naphthalene-1,5-disulfonate (1) are grown using growth solution technique. The compound crystallizes in the centrosymmetric C2/c space group of the monoclinic system with four molecules per unit cell. The arrangement of oppositely charged units, i.e. 1-(diaminomethylene)thiouron-1-ium cations and naphthalene-1,5-disulfonate anions in the crystal is mainly determined by the ionic and the NeH/O hydrogen bonding interactions. Hirshfeld surface and the analysis of 2D fingerprint plots are illustrating both qualitatively and quantitatively interactions governing the supramolecular arrangement. The compound was also characterized by FT-IR and Raman spectroscopies. The vibrational assignment of the characteristic bands of the functional groups have been supported by the isotopic frequency shift.
ISSN: 0022-2860
Appears in Collections:DEFIS - Artigos publicados em periódicos

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