Low temperature matrix-isolation and solid state vibrational spectra of tetrazole
Autor(a) principal: | |
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Data de Publicação: | 2001 |
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/10400.1/4249 |
Resumo: | Infrared spectra of tetrazole (CN isolated in an argon matrix (T \10 K) and in the solid state (at room 4H2) temperature) were investigated. In the crystalline phase, tetrazole exists in its 1H-tautomeric form and new assignments of the vibrational spectra (both infrared and Raman) of this phase are presented. The infrared spectrum of the matrix-isolated monomeric form of tetrazole is now reported and assigned for the Ðrst time, showing essentially the expected signature of the 2H-tetrazole tautomer. From relative intensities of the infrared bands ascribable to the two tautomers, the amount of the 1H-tautomer in the argon matrix was estimated to be ca. 10% of the most stable tautomer. Assuming that gas-phase relative populations of the two tautomers could be efficiently trapped in the argon matrix during deposition, the energy di erence between 1H- and 2H-tetrazole (*E was then obtained. The experimental value, kJ mol~1, 1Hh2H) *E1Hh2H\6.95^1.50 now determined for the Ðrst time, compares fairly well with the theoretical predictions for the molecule in vacuum (e.g., the zero point vibrational energy corrected energy di erence obtained at the B3LYP/6È31G* level of theory is 9.96 kJ mol~1). |
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Low temperature matrix-isolation and solid state vibrational spectra of tetrazoleInfrared spectra of tetrazole (CN isolated in an argon matrix (T \10 K) and in the solid state (at room 4H2) temperature) were investigated. In the crystalline phase, tetrazole exists in its 1H-tautomeric form and new assignments of the vibrational spectra (both infrared and Raman) of this phase are presented. The infrared spectrum of the matrix-isolated monomeric form of tetrazole is now reported and assigned for the Ðrst time, showing essentially the expected signature of the 2H-tetrazole tautomer. From relative intensities of the infrared bands ascribable to the two tautomers, the amount of the 1H-tautomer in the argon matrix was estimated to be ca. 10% of the most stable tautomer. Assuming that gas-phase relative populations of the two tautomers could be efficiently trapped in the argon matrix during deposition, the energy di erence between 1H- and 2H-tetrazole (*E was then obtained. The experimental value, kJ mol~1, 1Hh2H) *E1Hh2H\6.95^1.50 now determined for the Ðrst time, compares fairly well with the theoretical predictions for the molecule in vacuum (e.g., the zero point vibrational energy corrected energy di erence obtained at the B3LYP/6È31G* level of theory is 9.96 kJ mol~1).Royal Society of ChemistrySapientiaBugalho, Susana C. S.Maçôas, Ermelinda M. S.Cristiano, Maria Lurdes SantosFausto, R.2014-06-07T12:28:54Z20012014-06-05T09:42:15Z2001-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.1/4249engBugalho, Susana C. S.; Maçôas, Ermelinda M. S.; Lurdes S. Cristiano, M.; Fausto, Rui. Low temperature matrix-isolation and solid state vibrational spectra of tetrazole, Physical Chemistry Chemical Physics, 3, 17, 3541-3547, 2001.1463-9076AUT: MCR00716;http://dx.doi.org/10.1039/b103344cinfo: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:RCAAP2023-07-24T10:15:31Zoai:sapientia.ualg.pt:10400.1/4249Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:57:42.133026Repositório 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 matrix-isolation and solid state vibrational spectra of tetrazole |
title |
Low temperature matrix-isolation and solid state vibrational spectra of tetrazole |
spellingShingle |
Low temperature matrix-isolation and solid state vibrational spectra of tetrazole Bugalho, Susana C. S. |
title_short |
Low temperature matrix-isolation and solid state vibrational spectra of tetrazole |
title_full |
Low temperature matrix-isolation and solid state vibrational spectra of tetrazole |
title_fullStr |
Low temperature matrix-isolation and solid state vibrational spectra of tetrazole |
title_full_unstemmed |
Low temperature matrix-isolation and solid state vibrational spectra of tetrazole |
title_sort |
Low temperature matrix-isolation and solid state vibrational spectra of tetrazole |
author |
Bugalho, Susana C. S. |
author_facet |
Bugalho, Susana C. S. Maçôas, Ermelinda M. S. Cristiano, Maria Lurdes Santos Fausto, R. |
author_role |
author |
author2 |
Maçôas, Ermelinda M. S. Cristiano, Maria Lurdes Santos Fausto, R. |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
Sapientia |
dc.contributor.author.fl_str_mv |
Bugalho, Susana C. S. Maçôas, Ermelinda M. S. Cristiano, Maria Lurdes Santos Fausto, R. |
description |
Infrared spectra of tetrazole (CN isolated in an argon matrix (T \10 K) and in the solid state (at room 4H2) temperature) were investigated. In the crystalline phase, tetrazole exists in its 1H-tautomeric form and new assignments of the vibrational spectra (both infrared and Raman) of this phase are presented. The infrared spectrum of the matrix-isolated monomeric form of tetrazole is now reported and assigned for the Ðrst time, showing essentially the expected signature of the 2H-tetrazole tautomer. From relative intensities of the infrared bands ascribable to the two tautomers, the amount of the 1H-tautomer in the argon matrix was estimated to be ca. 10% of the most stable tautomer. Assuming that gas-phase relative populations of the two tautomers could be efficiently trapped in the argon matrix during deposition, the energy di erence between 1H- and 2H-tetrazole (*E was then obtained. The experimental value, kJ mol~1, 1Hh2H) *E1Hh2H\6.95^1.50 now determined for the Ðrst time, compares fairly well with the theoretical predictions for the molecule in vacuum (e.g., the zero point vibrational energy corrected energy di erence obtained at the B3LYP/6È31G* level of theory is 9.96 kJ mol~1). |
publishDate |
2001 |
dc.date.none.fl_str_mv |
2001 2001-01-01T00:00:00Z 2014-06-07T12:28:54Z 2014-06-05T09:42:15Z |
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/10400.1/4249 |
url |
http://hdl.handle.net/10400.1/4249 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Bugalho, Susana C. S.; Maçôas, Ermelinda M. S.; Lurdes S. Cristiano, M.; Fausto, Rui. Low temperature matrix-isolation and solid state vibrational spectra of tetrazole, Physical Chemistry Chemical Physics, 3, 17, 3541-3547, 2001. 1463-9076 AUT: MCR00716; http://dx.doi.org/10.1039/b103344c |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Royal Society of Chemistry |
publisher.none.fl_str_mv |
Royal Society of Chemistry |
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) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799133189465178112 |