Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole
Autor(a) principal: | |
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Data de Publicação: | 2002 |
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/10400.1/4248 |
Resumo: | The vibrational spectra of 5-chlorotetrazole (CN4HCl) isolated in an argon matrix (T ¼ 8.5 K) and in the solid state (at room temperature) were studied. The infrared spectrum of monomers of 5-chlorotetrazole isolated in an argon matrix agrees well with the spectrum predicted theoretically (DFT(B3LYP)/6-31G*) for the 2Htautomer of the compound. The bands assigned to the 1H-tautomer appear in the experimental spectrum as very low intensity features. Based on the relative intensities of the bands in the spectra of the 1H- and 2Htautomers, the relative amount of the first tautomer in this matrix can be estimated as 1%. Three matrixes were deposited with different nozzle temperatures and the enthalpy difference between the tautomers DH ¼ 8.0 kJ mol 1 was estimated using the Van’t Hoff relation. The internal energy difference between the two tautomers was predicted theoretically (DFT B3LYP/6-31G*) as 12.6 kJ mol 1. This is in reasonable agreement with experimental observations. In the crystalline phase, this compound exists in its 1H-tautomeric form. Accordingly, the IR spectrum of polycrystalline 5-chlorotetrazole is well reproduced by the spectrum predicted theoretically for the 1H- tautomer. |
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Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazoleThe vibrational spectra of 5-chlorotetrazole (CN4HCl) isolated in an argon matrix (T ¼ 8.5 K) and in the solid state (at room temperature) were studied. The infrared spectrum of monomers of 5-chlorotetrazole isolated in an argon matrix agrees well with the spectrum predicted theoretically (DFT(B3LYP)/6-31G*) for the 2Htautomer of the compound. The bands assigned to the 1H-tautomer appear in the experimental spectrum as very low intensity features. Based on the relative intensities of the bands in the spectra of the 1H- and 2Htautomers, the relative amount of the first tautomer in this matrix can be estimated as 1%. Three matrixes were deposited with different nozzle temperatures and the enthalpy difference between the tautomers DH ¼ 8.0 kJ mol 1 was estimated using the Van’t Hoff relation. The internal energy difference between the two tautomers was predicted theoretically (DFT B3LYP/6-31G*) as 12.6 kJ mol 1. This is in reasonable agreement with experimental observations. In the crystalline phase, this compound exists in its 1H-tautomeric form. Accordingly, the IR spectrum of polycrystalline 5-chlorotetrazole is well reproduced by the spectrum predicted theoretically for the 1H- tautomer.Royal Society of ChemistrySapientiaBugalho, Susana C. S.Serra, Arménio C.Lapinski, L.Cristiano, Maria Lurdes SantosFausto, R.2014-06-07T12:19:08Z20022014-06-05T09:43:19Z2002-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.1/4248engBugalho, Susana C.S; Serra, A.C.; Lapinski, L.; Cristiano, M.L.S.; Fausto, R. Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole, Physical Chemistry Chemical Physics, 4, 1725-1731, 2002.1463-9076AUT: MCR00716;http://dx.doi.org/10.1039/b111329cinfo: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:10400.1/4248Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:57:42.217156Repositório 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 5-chlorotetrazole |
title |
Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole |
spellingShingle |
Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole Bugalho, Susana C. S. |
title_short |
Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole |
title_full |
Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole |
title_fullStr |
Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole |
title_full_unstemmed |
Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole |
title_sort |
Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole |
author |
Bugalho, Susana C. S. |
author_facet |
Bugalho, Susana C. S. Serra, Arménio C. Lapinski, L. Cristiano, Maria Lurdes Santos Fausto, R. |
author_role |
author |
author2 |
Serra, Arménio C. Lapinski, L. Cristiano, Maria Lurdes Santos Fausto, R. |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
Sapientia |
dc.contributor.author.fl_str_mv |
Bugalho, Susana C. S. Serra, Arménio C. Lapinski, L. Cristiano, Maria Lurdes Santos Fausto, R. |
description |
The vibrational spectra of 5-chlorotetrazole (CN4HCl) isolated in an argon matrix (T ¼ 8.5 K) and in the solid state (at room temperature) were studied. The infrared spectrum of monomers of 5-chlorotetrazole isolated in an argon matrix agrees well with the spectrum predicted theoretically (DFT(B3LYP)/6-31G*) for the 2Htautomer of the compound. The bands assigned to the 1H-tautomer appear in the experimental spectrum as very low intensity features. Based on the relative intensities of the bands in the spectra of the 1H- and 2Htautomers, the relative amount of the first tautomer in this matrix can be estimated as 1%. Three matrixes were deposited with different nozzle temperatures and the enthalpy difference between the tautomers DH ¼ 8.0 kJ mol 1 was estimated using the Van’t Hoff relation. The internal energy difference between the two tautomers was predicted theoretically (DFT B3LYP/6-31G*) as 12.6 kJ mol 1. This is in reasonable agreement with experimental observations. In the crystalline phase, this compound exists in its 1H-tautomeric form. Accordingly, the IR spectrum of polycrystalline 5-chlorotetrazole is well reproduced by the spectrum predicted theoretically for the 1H- tautomer. |
publishDate |
2002 |
dc.date.none.fl_str_mv |
2002 2002-01-01T00:00:00Z 2014-06-07T12:19:08Z 2014-06-05T09:43:19Z |
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/10400.1/4248 |
url |
http://hdl.handle.net/10400.1/4248 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Bugalho, Susana C.S; Serra, A.C.; Lapinski, L.; Cristiano, M.L.S.; Fausto, R. Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole, Physical Chemistry Chemical Physics, 4, 1725-1731, 2002. 1463-9076 AUT: MCR00716; http://dx.doi.org/10.1039/b111329c |
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 |
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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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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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