Gómez-Zavaglia, A.Reva, I. D.Frija, L.Cristiano, Maria Lurdes SantosFausto, R.2014-06-092014-06-092006Gómez-Zavaglia, A.; Reva, I.D.; Frija, L.; Cristiano, M.L.S.; Fausto, R. Infrared spectrum and UV-induced photochemistry of matrix-isolated 5-methoxy-1-phenyl-1H-tetrazole, Journal of Photochemistry and Photobiology A: Chemistry, 180, 1-2, 175-183, 2006.1010-6030AUT: MCR00716;http://hdl.handle.net/10400.1/4253The molecular structure, vibrational spectra and photochemistry of 5-methoxy-1-phenyl-1H-tetrazole (5MPT) were studied by matrix isolation infrared spectroscopy and DFT(B3LYP)/6-311++G(d,p) calculations. According to the calculations, only one double degenerated-by-symmetry minimum exists in the ground state PES of the compound. In this structure, the dihedral angle between the two rings (phenyl and tetrazole) is ca. 30◦, whereas the methoxyl group stays nearly in the plane of the tetrazole ring. In consonance with the theoretical predictions, only one molecular species was experimentally observed in the as-deposited argon matrices. Theoretical calculations were also used to help in assignment of the experimental spectrum of the compound, the calculated spectrum showing a very good agreement with the experimental data. In situ UVirradiation (λ > 235 nm) of the matrix-isolated 5MPT induced unimolecular decomposition of the compound, which led mainly to production of methylcyanate and phenylazide, this latter further reacting to yield, as final product, 1-aza-1,2,4,6-cycloheptatetraene. 3-Methoxy-1-phenyl-1Hdiazirene was also observed experimentally as minor product, resulting from direct elimination of molecular nitrogen from 5MPT.eng5-Methoxy-1-phenyl-1H-tetrazole3-Methoxy-1-phenyl-1H-diazirenePhenylazideMethylcyanate1-Aza-1,2,4,6-cycloheptatetraeneMatrix isolation IR spectroscopyTetrazole ring cleavageDFT(B3LYP)/6-311++G(d,p) calculationsjournal article2014-06-05http://dx.doi.org/10.1016/j.jphotochem.2005.10.012