Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10316/99947 https://doi.org/10.1016/j.molstruc.2017.07.028 |
Resumo: | In a previous study [Nogueira, B. A.; Ildiz, G. O.; Canotilho, J.; Eus ebio, M. E. S.; Fausto, R. J. Phys. Chem. A, 2014, 118, 5994e6008], two different polymorphs of 1-methylhydantoin (1-MH, C4H6N2O2) were identified using infrared spectroscopy, differential scanning calorimetry and polarized-light thermal microscopy. Unfortunately, at that time it was not possible to structurally characterize in detail the second polymorph (polymorph II) of the compound, due to lack of suitable crystals for X-ray diffraction structure determination. In this article, a throughout investigation of the polymorphism of 1-MH is presented. Screening for polymorphs was performed by recrystallization from different solvents, and the structure of polymorph II was determined for the first time by single crystal X-ray diffraction. The spectroscopic characterization of this polymorph was also undertaken, by Raman spectroscopy, which was also used to follow the phase transition between the two polymorphs (the well-known polymorph I, and the newly described polymorph II), showing that even though their structures are significantly distinct, the transition is a non-destructive one. |
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Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin1-MethylhydantoinPolymorphismRaman spectroscopyX-ray diffractionIn a previous study [Nogueira, B. A.; Ildiz, G. O.; Canotilho, J.; Eus ebio, M. E. S.; Fausto, R. J. Phys. Chem. A, 2014, 118, 5994e6008], two different polymorphs of 1-methylhydantoin (1-MH, C4H6N2O2) were identified using infrared spectroscopy, differential scanning calorimetry and polarized-light thermal microscopy. Unfortunately, at that time it was not possible to structurally characterize in detail the second polymorph (polymorph II) of the compound, due to lack of suitable crystals for X-ray diffraction structure determination. In this article, a throughout investigation of the polymorphism of 1-MH is presented. Screening for polymorphs was performed by recrystallization from different solvents, and the structure of polymorph II was determined for the first time by single crystal X-ray diffraction. The spectroscopic characterization of this polymorph was also undertaken, by Raman spectroscopy, which was also used to follow the phase transition between the two polymorphs (the well-known polymorph I, and the newly described polymorph II), showing that even though their structures are significantly distinct, the transition is a non-destructive one.Elsevier2017-07-13info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/99947http://hdl.handle.net/10316/99947https://doi.org/10.1016/j.molstruc.2017.07.028eng0022-2860Nogueira, Bernardo AlbuquerqueOgruc Ildiz, GulceHenriques, Marta S. C.Paixão, José António de CarvalhoFausto, Ruiinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2022-04-26T20:53:44Zoai:estudogeral.uc.pt:10316/99947Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:12:57.761676Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin |
title |
Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin |
spellingShingle |
Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin Nogueira, Bernardo Albuquerque 1-Methylhydantoin Polymorphism Raman spectroscopy X-ray diffraction |
title_short |
Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin |
title_full |
Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin |
title_fullStr |
Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin |
title_full_unstemmed |
Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin |
title_sort |
Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin |
author |
Nogueira, Bernardo Albuquerque |
author_facet |
Nogueira, Bernardo Albuquerque Ogruc Ildiz, Gulce Henriques, Marta S. C. Paixão, José António de Carvalho Fausto, Rui |
author_role |
author |
author2 |
Ogruc Ildiz, Gulce Henriques, Marta S. C. Paixão, José António de Carvalho Fausto, Rui |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Nogueira, Bernardo Albuquerque Ogruc Ildiz, Gulce Henriques, Marta S. C. Paixão, José António de Carvalho Fausto, Rui |
dc.subject.por.fl_str_mv |
1-Methylhydantoin Polymorphism Raman spectroscopy X-ray diffraction |
topic |
1-Methylhydantoin Polymorphism Raman spectroscopy X-ray diffraction |
description |
In a previous study [Nogueira, B. A.; Ildiz, G. O.; Canotilho, J.; Eus ebio, M. E. S.; Fausto, R. J. Phys. Chem. A, 2014, 118, 5994e6008], two different polymorphs of 1-methylhydantoin (1-MH, C4H6N2O2) were identified using infrared spectroscopy, differential scanning calorimetry and polarized-light thermal microscopy. Unfortunately, at that time it was not possible to structurally characterize in detail the second polymorph (polymorph II) of the compound, due to lack of suitable crystals for X-ray diffraction structure determination. In this article, a throughout investigation of the polymorphism of 1-MH is presented. Screening for polymorphs was performed by recrystallization from different solvents, and the structure of polymorph II was determined for the first time by single crystal X-ray diffraction. The spectroscopic characterization of this polymorph was also undertaken, by Raman spectroscopy, which was also used to follow the phase transition between the two polymorphs (the well-known polymorph I, and the newly described polymorph II), showing that even though their structures are significantly distinct, the transition is a non-destructive one. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-07-13 |
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.uri.fl_str_mv |
http://hdl.handle.net/10316/99947 http://hdl.handle.net/10316/99947 https://doi.org/10.1016/j.molstruc.2017.07.028 |
url |
http://hdl.handle.net/10316/99947 https://doi.org/10.1016/j.molstruc.2017.07.028 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
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0022-2860 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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