Vibrational analysis of 1,3,3-trinitroazetidine using matrix isolation infrared spectroscopy and quantum chemical calculations
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abstract
Infrared spectra of 1,3,3-trinitroazetidine (TNAZ), (O2N)2 - C(CH)2N - NO2, were obtained for samples evaporated from a Knudsen Cell and codeposited with argon on a 15 K IR window. Spectra of matrix-isolated TNAZ and isotopically labeled TNAZ are used to assign 24 of the 45 fundamental molecular vibrations. Comparisons among experimental spectra and spectra calculated using Hartree - Fock (HF), second-order Moller-Plesset theory (MP2) and three density functional theory (DFT) methods indicate that DFT gives a more accurate vibrational description than MP2 or HF. The DFT approach was further explored using the BP86 and the hybrid B3P86 and B3LYP methods. Overall best results were obtained with BP86 and B3LYP.
