Structural and spectroscopic characterization of bis[1- (diaminomethylene)thiouron-1-ium] naphthalene-1,5-disulfonate.
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Date
2018
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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.
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Keywords
Crystal structure, Hydrogen bond, Hirshfeld surface, Vibrational spectroscopy
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: <https://www.sciencedirect.com/science/article/pii/S0022286018307348>. Acesso em: 19 mar. 2019.