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

• Author(s): Bugalho, Susana C.S. ; Lapinski, Leszek ; Cristiano, M.Lurdes S. ; Frija, Luís M.T. ; Fausto, Rui
• Date: 2002
• Persistent ID: http://hdl.handle.net/10316/17775
• Origin: Estudo Geral - Universidade de Coimbra
• Document Type: Article
• Language: English

Description

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.