Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.1/4249
Título: Low temperature matrix-isolation and solid state vibrational spectra of tetrazole
Autor: Bugalho, Susana C. S.
Maçôas, Ermelinda M. S.
Cristiano, Maria Lurdes Santos
Fausto, R.
Data: 2001
Editora: Royal Society of Chemistry
Citação: 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.
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).
Peer review: yes
URI: http://hdl.handle.net/10400.1/4249
DOI: http://dx.doi.org/10.1039/b103344c
ISSN: 1463-9076
Versão do Editor: View Article Online
Aparece nas colecções:CCM2-Artigos (em revistas ou actas indexadas)

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