Structural and vibrational characterization of 1-(diaminomethylene)-thiouron-1-ium 4-aminobenzoate.
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2021
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The 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.
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Crystal structure, Hydrogen bonds, Hirshfeld surface, IR and Raman spectroscopy
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PERPÉTUO, G. J.; JANCZAK, J. Structural and vibrational characterization of 1-(diaminomethylene)-thiouron-1-ium 4-aminobenzoate. Journal of Molecular Structure, v. 1234, artigo 130181, 2021. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0022286021003124>. Acesso em: 06 jul. 2022.