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Title: NLO crystals of bis[1-(diaminomethylene)thiouron-1-ium] tartate(2 -) hemihydrate and deuterated [1-(diaminomethylene)thiouron-1-ium] tartate(- ).
Authors: Perpétuo, Genivaldo Julio
Janczak, Jan
Keywords: Crystal structure
Hydrogen bonds
Second harmonic generation
Vibrational spectroscopy
Issue Date: 2013
Citation: PERPÉTUO, G. J.; JANCZAK, J. NLO crystals of bis[1-(diaminomethylene)thiouron-1-ium] tartate(2 -) hemihydrate and deuterated [1-(diaminomethylene)thiouron-1-ium] tartate(- ). Journal of Molecular Structure, v. 1031, p. 14-21, 2013. Disponível em: <>. Acesso em: 19 fev. 2015.
Abstract: The protiated single crystals of bis[1-(diaminomethylene)thiouron-1-ium] tartate hemihydrate were grown using a solution growth technique. The deuterated single crystals of [1-(diaminomethylene)thiouron-1-ium] tartate(_) were obtained by threefold recrystallisation of protiated crystals. The protiated and deuterated compounds crystallise in the non-centrosymmetric space groups P21212 and P21 of the orthorhombic and monoclinic systems, respectively. The conformation of the 1-(diaminomethylene)thiouron-1-ium cation in both structures is very similar and is almost planar. The double deprotonated tartate(2_) dianion in protiated crystals exhibits C2 symmetry, while tartate(_) monoanion in deuterated crystals has C1 symmetry. The oppositely charged components of the crystals, i.e. 1-(diaminomethylene)thiouron-1-ium cation and tartate(2_) dianion in protiated and 1-(diaminomethylene)thiouron-1-ium cation and tartate(_) monoanion, interact via different hydrogen bonding motifs: R12 (6) and R22 (8) in protiated and R21 (5) and R12 (6) in deuterated crystals forming 2:1 and 1:1 supramolecular complexes. These supramolecular complexes interact each other via NAH_ _ _O or OAH_ _ _O hydrogen bonds forming the 2D-layered structures. Both compounds were also characterised by IR-spectroscopy. The SHG efficiency relative to potassium dihydrophosphate (KDP) was found to be 0.77 and 0.82 for protiated and deuterated crystals, respectively.
ISSN: 0022-2860
metadata.dc.rights.license: O periódico Journal of Molecular Structure concede permissão para depósito do artigo no Repositório Institucional da UFOP. Número da licença: 3564810210212.
Appears in Collections:DEFIS - Artigos publicados em periódicos

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