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Metadados | Descrição | Idioma |
---|---|---|
Autor(es): dc.creator | Perpétuo, Genivaldo Julio | - |
Autor(es): dc.creator | Janczak, Jan | - |
Data de aceite: dc.date.accessioned | 2019-11-06T13:32:13Z | - |
Data de disponibilização: dc.date.available | 2019-11-06T13:32:13Z | - |
Data de envio: dc.date.issued | 2015-02-24 | - |
Data de envio: dc.date.issued | 2015-02-24 | - |
Data de envio: dc.date.issued | 2013 | - |
Fonte completa do material: dc.identifier | http://www.repositorio.ufop.br/handle/123456789/4478 | - |
Fonte: dc.identifier.uri | http://educapes.capes.gov.br/handle/capes/557503 | - |
Descrição: dc.description | 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. | - |
Idioma: dc.language | en | - |
Direitos: dc.rights | O Periódico Journal of Molecular Structure concede permissão para depósito do artigo no Repositório Institucional da UFOP. Número da licença: 3564810210212. | - |
Palavras-chave: dc.subject | Crystal structure | - |
Palavras-chave: dc.subject | Hydrogen bonds | - |
Palavras-chave: dc.subject | Second harmonic generation | - |
Palavras-chave: dc.subject | Vibrational spectroscopy | - |
Título: dc.title | NLO 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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