Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.1/4248
Título: Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole
Autor: Bugalho, Susana C. S.
Serra, Arménio C.
Lapinski, L.
Cristiano, Maria Lurdes Santos
Fausto, R.
Data: 2002
Editora: Royal Society of Chemistry
Citação: 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.
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.
Peer review: yes
URI: http://hdl.handle.net/10400.1/4248
DOI: http://dx.doi.org/10.1039/b111329c
ISSN: 1463-9076
Versão do Editor: View Article Online
Aparece nas colecções:CCM2-Artigos (em revistas ou actas indexadas)

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