Bugalho, Susana C. S.Lapinski, L.Cristiano, Maria Lurdes SantosFrija, L.Fausto, R.2014-06-062014-06-062002Bugalho, Susana C.S; Lapinski, Leszek; Cristiano, M.Lurdes S; Frija, Lui¿?s M.T; Fausto, Rui. Vibrational spectra and structure of 1-phenyltetrazole and 5-chloro-1-phenyltetrazole, Vibrational Spectroscopy, 30, 2, 213-225, 2002.0924-2031AUT: MCR00716;http://hdl.handle.net/10400.1/4222Infrared spectra of 1-phenyltetrazole (C7N4H6) and 5-chloro-1-phenyltetrazole (C7N4H5Cl) isolated in argon matrixes (T ¼ 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 298. For 5-chloro-1- phenyltetrazole, the optimized dihedral angle between the two rings is larger (488). The theoretically calculated IR spectra of both compounds fit well the spectra observed experimentally. This allowed a reliable assignment of observed IR absorption bands.engTetrazolesAntiallergicMyoglobinjournal article2014-05-30