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Vibrational spectra and structure of 1-phenyltetrazole and 5-chloro-1-phenyltet...
Bugalho, Susana C.S.; Lapinski, Leszek; Cristiano, M.Lurdes S.; Frija, Luís M.T.; Fausto, RuiInfrared 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...
Low temperature matrix-isolation and solid state vibrational spectra of 5-chlor...
Bugalho, Susana C. S.; Serra, A. C.; Lapinski, Leszek; Cristiano, M. Lurdes S.; Fausto, RuiThe vibrational spectra of 5-chlorotetrazole (CN4HCl) isolated in an argon matrix (T=8.5 K) and in the solid state (at room temperature) were studied. The infrared spectrum of monomers of 5-chlorotetrazole isolated in an argon matrix agrees well with the spectrum predicted theoretically (DFT(B3LYP)/6-31G*) for the 2H-tautomer of the compound. The bands assigned to the 1H-tautomer appear in the experimental spec...
Low temperature matrix-isolation and solid state vibrational spectra of 5-chlor...
Bugalho, Susana C. S.; Serra, A. C.; Lapinski, L.; Cristiano, Maria Lurdes Santos; Fausto, R.The vibrational spectra of 5-chlorotetrazole (CN4HCl) isolated in an argon matrix (T ¼ 8.5 K) and in the solid state (at room temperature) were studied. The infrared spectrum of monomers of 5-chlorotetrazole isolated in an argon matrix agrees well with the spectrum predicted theoretically (DFT(B3LYP)/6-31G*) for the 2Htautomer of the compound. The bands assigned to the 1H-tautomer appear in the experimental spe...
Low temperature matrix-isolation and solid state vibrational spectra of tetrazole
Bugalho, Susana C. S.; Maçôas, Ermelinda M. S.; Cristiano, M. Lurdes S.; Fausto, RuiInfrared spectra of tetrazole (CN4H2) isolated in an argon matrix (T= 10 K) and in the solid state (at room temperature) were investigated. In the crystalline phase, tetrazole exists in its 1H-tautomeric form and new assignments of the vibrational spectra (both infrared and Raman) of this phase are presented. The infrared spectrum of the matrix-isolated monomeric form of tetrazole is now reported and assigned f...
Low temperature matrix-isolation and solid state vibrational spectra of tetrazole
Bugalho, Susana C. S.; Maçôas, Ermelinda M. S.; Cristiano, Maria Lurdes Santos; Fausto, R.Infrared spectra of tetrazole (CN isolated in an argon matrix (T \10 K) and in the solid state (at room 4H2) temperature) were investigated. In the crystalline phase, tetrazole exists in its 1H-tautomeric form and new assignments of the vibrational spectra (both infrared and Raman) of this phase are presented. The infrared spectrum of the matrix-isolated monomeric form of tetrazole is now reported and assigned ...
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