Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate.
Autor(a) principal: | |
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Data de Publicação: | 2012 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFOP |
Texto Completo: | http://www.repositorio.ufop.br/handle/123456789/4480 https://doi.org/10.1016/j.molstruc.2011.10.020 |
Resumo: | The single crystals of bis[1-(diaminomethylene)thiouron-1-ium] oxalate were grown using a solution growth technique. The compound crystallises in the centrosymmetric C2/c space group of the monoclinic system. The conformation of the 1-(diaminomethylene)thiouron-1-ium cation is not strictly planar, but twisted. Both arms of the cation are oppositely rotated by 5.0(1)_ around the C–N bonds involving the central N atom. The centrosymmetric oxalate(2-) anion is planar. The arrangement of oppositely charged components, i.e. 1-(diaminomethylene)thiouron-1-ium cations and oxalate(2-) anions in the crystal is mainly determined by ionic and hydrogen bonding interactions forming three-dimensional network. The compound was also characterised by the FT-IR and Raman spectroscopy. The characteristic bands of the NH2, C=S and COO_ groups as well as of C–N–C, N–C–N and C–COO skeletal groups are discussed. |
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Perpétuo, Genivaldo JulioJanczak, Jan2015-02-24T18:33:54Z2015-02-24T18:33:54Z2012PERPÉTUO, G. J.; JANCZAK, J. Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate. Journal of Molecular Structure, v. 1007, p. 74-80, 2012. Disponível em: <http://www.sciencedirect.com/science/article/pii/S002228601100812X>. Acesso em: 19 fev. 2015.0022-2860http://www.repositorio.ufop.br/handle/123456789/4480https://doi.org/10.1016/j.molstruc.2011.10.020The single crystals of bis[1-(diaminomethylene)thiouron-1-ium] oxalate were grown using a solution growth technique. The compound crystallises in the centrosymmetric C2/c space group of the monoclinic system. The conformation of the 1-(diaminomethylene)thiouron-1-ium cation is not strictly planar, but twisted. Both arms of the cation are oppositely rotated by 5.0(1)_ around the C–N bonds involving the central N atom. The centrosymmetric oxalate(2-) anion is planar. The arrangement of oppositely charged components, i.e. 1-(diaminomethylene)thiouron-1-ium cations and oxalate(2-) anions in the crystal is mainly determined by ionic and hydrogen bonding interactions forming three-dimensional network. The compound was also characterised by the FT-IR and Raman spectroscopy. The characteristic bands of the NH2, C=S and COO_ groups as well as of C–N–C, N–C–N and C–COO skeletal groups are discussed.Crystal structureHydrogen bondsVibrational spectroscopyHydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate.info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleO periódico Journal of Molecular Structure concede permissão para depósito do artigo no Repositório Institucional da UFOP. Número da licença: 3566050626691.info:eu-repo/semantics/openAccessengreponame:Repositório Institucional da UFOPinstname:Universidade Federal de Ouro Preto (UFOP)instacron:UFOPLICENSElicense.txtlicense.txttext/plain; charset=utf-82636http://www.repositorio.ufop.br/bitstream/123456789/4480/2/license.txtc2ffdd99e58acf69202dff00d361f23aMD52ORIGINALARTIGO_HydrogenBondingNetwork.pdfARTIGO_HydrogenBondingNetwork.pdfapplication/pdf937221http://www.repositorio.ufop.br/bitstream/123456789/4480/1/ARTIGO_HydrogenBondingNetwork.pdf831e6045810d14d3af33ac32068528cdMD51123456789/44802019-06-18 14:20:06.558oai:localhost: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Repositório InstitucionalPUBhttp://www.repositorio.ufop.br/oai/requestrepositorio@ufop.edu.bropendoar:32332019-06-18T18:20:06Repositório Institucional da UFOP - Universidade Federal de Ouro Preto (UFOP)false |
dc.title.pt_BR.fl_str_mv |
Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate. |
title |
Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate. |
spellingShingle |
Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate. Perpétuo, Genivaldo Julio Crystal structure Hydrogen bonds Vibrational spectroscopy |
title_short |
Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate. |
title_full |
Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate. |
title_fullStr |
Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate. |
title_full_unstemmed |
Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate. |
title_sort |
Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate. |
author |
Perpétuo, Genivaldo Julio |
author_facet |
Perpétuo, Genivaldo Julio Janczak, Jan |
author_role |
author |
author2 |
Janczak, Jan |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Perpétuo, Genivaldo Julio Janczak, Jan |
dc.subject.por.fl_str_mv |
Crystal structure Hydrogen bonds Vibrational spectroscopy |
topic |
Crystal structure Hydrogen bonds Vibrational spectroscopy |
description |
The single crystals of bis[1-(diaminomethylene)thiouron-1-ium] oxalate were grown using a solution growth technique. The compound crystallises in the centrosymmetric C2/c space group of the monoclinic system. The conformation of the 1-(diaminomethylene)thiouron-1-ium cation is not strictly planar, but twisted. Both arms of the cation are oppositely rotated by 5.0(1)_ around the C–N bonds involving the central N atom. The centrosymmetric oxalate(2-) anion is planar. The arrangement of oppositely charged components, i.e. 1-(diaminomethylene)thiouron-1-ium cations and oxalate(2-) anions in the crystal is mainly determined by ionic and hydrogen bonding interactions forming three-dimensional network. The compound was also characterised by the FT-IR and Raman spectroscopy. The characteristic bands of the NH2, C=S and COO_ groups as well as of C–N–C, N–C–N and C–COO skeletal groups are discussed. |
publishDate |
2012 |
dc.date.issued.fl_str_mv |
2012 |
dc.date.accessioned.fl_str_mv |
2015-02-24T18:33:54Z |
dc.date.available.fl_str_mv |
2015-02-24T18:33:54Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
PERPÉTUO, G. J.; JANCZAK, J. Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate. Journal of Molecular Structure, v. 1007, p. 74-80, 2012. Disponível em: <http://www.sciencedirect.com/science/article/pii/S002228601100812X>. Acesso em: 19 fev. 2015. |
dc.identifier.uri.fl_str_mv |
http://www.repositorio.ufop.br/handle/123456789/4480 |
dc.identifier.issn.none.fl_str_mv |
0022-2860 |
dc.identifier.doi.none.fl_str_mv |
https://doi.org/10.1016/j.molstruc.2011.10.020 |
identifier_str_mv |
PERPÉTUO, G. J.; JANCZAK, J. Hydrogen-bonding network in the crystal of bis[1-(diaminomethylene)thiouron-1-ium] oxalate. Journal of Molecular Structure, v. 1007, p. 74-80, 2012. Disponível em: <http://www.sciencedirect.com/science/article/pii/S002228601100812X>. Acesso em: 19 fev. 2015. 0022-2860 |
url |
http://www.repositorio.ufop.br/handle/123456789/4480 https://doi.org/10.1016/j.molstruc.2011.10.020 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
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info:eu-repo/semantics/openAccess |
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openAccess |
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reponame:Repositório Institucional da UFOP instname:Universidade Federal de Ouro Preto (UFOP) instacron:UFOP |
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Universidade Federal de Ouro Preto (UFOP) |
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UFOP |
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UFOP |
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Repositório Institucional da UFOP |
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Repositório Institucional da UFOP |
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