Low temperature FTIR spectroscopy and hydrogen bonding in cytosine polycrystals
Autor(a) principal: | |
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Data de Publicação: | 2004 |
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/10316/5150 https://doi.org/10.1016/S1386-1425(03)00251-8 |
Resumo: | The FTIR spectra of both the pure NH and isotopically substituted ND (<10% and>90% D) polycrystalline cytosine were recorded in the range 400-4000 cm-1 as a function of temperature (10-300 K). For the first time, uncoupled NH(D) stretching mode bands of amine and imine groups were observed in the spectra of isotopically diluted cytosine at low temperatures. These bands correspond to the three distinct H-bonds that are present in the crystal, in agreement with the available data obtained by structural methods. At least nine bands were observed below 1000 cm-1 and, in consonance with their temperature and isotopic exchange behavior, were assigned to the NH proton out-of-the-plane bending modes. Six of these bands were found to correspond to additional "disordered" H-bonds, which could not be observed by structural methods. Empirical correlations of spectral and thermodynamic parameters enabled to estimate the contribution of the H-bonds to the sublimation enthalpy of the crystal, in agreement with independent experimental data. |
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7160 |
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Low temperature FTIR spectroscopy and hydrogen bonding in cytosine polycrystalsCytosine polycrystalLow temperature FTIR spectraThe FTIR spectra of both the pure NH and isotopically substituted ND (<10% and>90% D) polycrystalline cytosine were recorded in the range 400-4000 cm-1 as a function of temperature (10-300 K). For the first time, uncoupled NH(D) stretching mode bands of amine and imine groups were observed in the spectra of isotopically diluted cytosine at low temperatures. These bands correspond to the three distinct H-bonds that are present in the crystal, in agreement with the available data obtained by structural methods. At least nine bands were observed below 1000 cm-1 and, in consonance with their temperature and isotopic exchange behavior, were assigned to the NH proton out-of-the-plane bending modes. Six of these bands were found to correspond to additional "disordered" H-bonds, which could not be observed by structural methods. Empirical correlations of spectral and thermodynamic parameters enabled to estimate the contribution of the H-bonds to the sublimation enthalpy of the crystal, in agreement with independent experimental data.http://www.sciencedirect.com/science/article/B6VNG-49H16R8-9/1/961dd78d9a0f897f58ef863e5767fbd2Elsevier Science2004info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5150http://hdl.handle.net/10316/5150https://doi.org/10.1016/S1386-1425(03)00251-8engSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 60:1-2 (2004) 463-470Rozenberg, M.Shoham, G.Reva, I.Fausto, R.info: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:RCAAP2022-07-28T13:25:43Zoai:estudogeral.uc.pt:10316/5150Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:19.867601Repositório 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 |
Low temperature FTIR spectroscopy and hydrogen bonding in cytosine polycrystals |
title |
Low temperature FTIR spectroscopy and hydrogen bonding in cytosine polycrystals |
spellingShingle |
Low temperature FTIR spectroscopy and hydrogen bonding in cytosine polycrystals Rozenberg, M. Cytosine polycrystal Low temperature FTIR spectra |
title_short |
Low temperature FTIR spectroscopy and hydrogen bonding in cytosine polycrystals |
title_full |
Low temperature FTIR spectroscopy and hydrogen bonding in cytosine polycrystals |
title_fullStr |
Low temperature FTIR spectroscopy and hydrogen bonding in cytosine polycrystals |
title_full_unstemmed |
Low temperature FTIR spectroscopy and hydrogen bonding in cytosine polycrystals |
title_sort |
Low temperature FTIR spectroscopy and hydrogen bonding in cytosine polycrystals |
author |
Rozenberg, M. |
author_facet |
Rozenberg, M. Shoham, G. Reva, I. Fausto, R. |
author_role |
author |
author2 |
Shoham, G. Reva, I. Fausto, R. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Rozenberg, M. Shoham, G. Reva, I. Fausto, R. |
dc.subject.por.fl_str_mv |
Cytosine polycrystal Low temperature FTIR spectra |
topic |
Cytosine polycrystal Low temperature FTIR spectra |
description |
The FTIR spectra of both the pure NH and isotopically substituted ND (<10% and>90% D) polycrystalline cytosine were recorded in the range 400-4000 cm-1 as a function of temperature (10-300 K). For the first time, uncoupled NH(D) stretching mode bands of amine and imine groups were observed in the spectra of isotopically diluted cytosine at low temperatures. These bands correspond to the three distinct H-bonds that are present in the crystal, in agreement with the available data obtained by structural methods. At least nine bands were observed below 1000 cm-1 and, in consonance with their temperature and isotopic exchange behavior, were assigned to the NH proton out-of-the-plane bending modes. Six of these bands were found to correspond to additional "disordered" H-bonds, which could not be observed by structural methods. Empirical correlations of spectral and thermodynamic parameters enabled to estimate the contribution of the H-bonds to the sublimation enthalpy of the crystal, in agreement with independent experimental data. |
publishDate |
2004 |
dc.date.none.fl_str_mv |
2004 |
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/10316/5150 http://hdl.handle.net/10316/5150 https://doi.org/10.1016/S1386-1425(03)00251-8 |
url |
http://hdl.handle.net/10316/5150 https://doi.org/10.1016/S1386-1425(03)00251-8 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 60:1-2 (2004) 463-470 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
aplication/PDF |
dc.publisher.none.fl_str_mv |
Elsevier Science |
publisher.none.fl_str_mv |
Elsevier Science |
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 |
reponame_str |
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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