Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17775
Title: Vibrational spectra and structure of 1-phenyltetrazole and 5-chloro-1-phenyltetrazole: A combined study by low temperature matrix isolation and solid state FTIR spectroscopy and DFT calculations
Authors: Bugalho, Susana C.S. 
Lapinski, Leszek 
Cristiano, M.Lurdes S. 
Frija, Luís M.T. 
Fausto, Rui 
Issue Date: 2-Nov-2002
Publisher: Elsevier Science
Serial title, monograph or event: Vibrational Spectroscopy
Volume: 30
Abstract: 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.
URI: http://hdl.handle.net/10316/17775
DOI: 10.1016/S0924-2031(02)00028-0
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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