NLO crystals of bis[1-(diaminomethylene)thiouron-1-ium] tartate(2 -) hemihydrate and deuterated [1-(diaminomethylene)thiouron-1-ium] tartate(- ).

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorPerpétuo, Genivaldo Julio-
Autor(es): dc.creatorJanczak, Jan-
Data de aceite: dc.date.accessioned2019-11-06T13:32:13Z-
Data de disponibilização: dc.date.available2019-11-06T13:32:13Z-
Data de envio: dc.date.issued2015-02-24-
Data de envio: dc.date.issued2015-02-24-
Data de envio: dc.date.issued2013-
Fonte completa do material: dc.identifierhttp://www.repositorio.ufop.br/handle/123456789/4478-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/557503-
Descrição: dc.descriptionThe 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.-
Idioma: dc.languageen-
Direitos: dc.rightsO Periódico Journal of Molecular Structure concede permissão para depósito do artigo no Repositório Institucional da UFOP. Número da licença: 3564810210212.-
Palavras-chave: dc.subjectCrystal structure-
Palavras-chave: dc.subjectHydrogen bonds-
Palavras-chave: dc.subjectSecond harmonic generation-
Palavras-chave: dc.subjectVibrational spectroscopy-
Título: dc.titleNLO crystals of bis[1-(diaminomethylene)thiouron-1-ium] tartate(2 -) hemihydrate and deuterated [1-(diaminomethylene)thiouron-1-ium] tartate(- ).-
Aparece nas coleções:Repositório Institucional - UFOP

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