Infrared Spectrum and Vibrational Potential Function of Hydrazoic Acid

Abstract

Gas-phase and N2 matrix vibrational spectra of HN3, DN3, H15NNN, 15NNNH, D15NNN, and 15NNND are reported. The pure rotation spectrum of HN3 is given as well. Strong vibration—rotation interaction is evident in the v5, v6 spectra, in the changes of the A rotational constant by 4%−8% in the hydrogen stretching and bending fundamentals, and in the pure rotation spectrum of HN3. Normal coordinates and eight force constants are determined using 22 vibrational frequencies from six molecules. A large (HNN bend)—(HN–N stretch) interaction force constant is found. Its magnitude and sign are readily understood in terms of the electronic structure of hydrazoic acid.

Photochemistry of 1-phenyl-tetrazolone isolated in solid argon

“…The spectrum of the matrix-isolated azide has been reported previously [52][53][54][55][56]. Himmel et al [52] described signals at 3317, 2135, 1263, 1146 and 533 cm −1 as fingerprints of azide.…”

Analyses of the High-Resolution Infrared Absorption Spectra of the ν2and ν3Bands of Deuterated Hydrazoic Acid (DN3)

“…These [3] and the Fermi resonance described in Eq. [4] has been R branches have not been analyzed. An example of this is performed by means of the values for the n 3 and 2n 6 subband the transitions of n 3 characterized by K a Å 8.…”

“…As this amount increases, so does the absorption, to the symmetric and antisymmetric stretching of the NNN and a comparison of the changes in absorption in the two skeleton (4), respectively, have only been observed using spectra makes it possible to eliminate the HN 3 absorptions low spectral resolution by Dows and Pimentel (5) and from the wavenumber list of the sample with less HN 3 . Moore and Rosengren (4). To complete the detailed study Because of the high resolution only a few HN 3 and DN 3 of the fundamental vibrations of the DN 3 molecule, a highabsorptions have identical wavenumbers.…”

Molecular structure, vibrational spectra and photochemistry of 5-mercapto-1-methyltetrazole

“…Identification of this species is complicated by the fact that its most intense band (nNaN C aN K antisymmetric stretching) is expected to lie nearly at the same position as the nNaCaS antisymmetric stretching of methyl isothiocyanate [37] and to have an intrinsic intensity considerably lower than this latter (405 km mol K1 ; DFT(B3LYP)/6-311CCG(d,p) calculated value). However, the spectrum of matrix-isolated azide is well known [37][38][39][40][41] and the analysis of other regions of the spectra reveals that this species is not present in the irradiated matrix. Indeed, matrix-isolated azide was found to be photochemically labile when subjected to UV-irradiation (lO254 nm [37]), giving rise to N 2 and ( 3 S) HN.…”