Detalhes do Documento

Vibrational spectra and structure of 1-phenyltetrazole and 5-chloro-1-phenyltet...

Autor(es): Bugalho, Susana C.S. cv logo 1 ; Lapinski, Leszek cv logo 2 ; Cristiano, M.Lurdes S. cv logo 3 ; Frija, Luís M.T. cv logo 4 ; Fausto, Rui cv logo 5

Data: 2002

Identificador Persistente: http://hdl.handle.net/10316/17775

Origem: Estudo Geral - Universidade de Coimbra


Descrição
Infrared spectra of 1-phenyltetrazole (C7N4H6) and 5-chloro-1-phenyltetrazole (C7N4H5Cl) isolated in argon matrixes (T=8 K) and in the solid state (at room temperature) were studied. DFT(B3LYP)/6-31G* calculations predict the minimum energy conformation of 1-phenyltetrazole as being non-planar, with the two rings (phenyl and tetrazole) twisted by 29°. For 5-chloro-1-phenyltetrazole, the optimized dihedral angle between the two rings is larger (48°). The theoretically calculated IR spectra of both compounds fit well the spectra observed experimentally. This allowed a reliable assignment of observed IR absorption bands.
Tipo de Documento Artigo
Idioma Inglês
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