| Abstract
| - The Infrared (IR) and Raman spectra of 5-nitro-2,4-dihydro-1,2,4-triazole-3-one (NTO) and its compoundslabeled with the stable isotopes 15N, 13C, and deuterium (D) (such as NTO-15NO2, NTO-13C(3) or NTO-D)were measured in the region of 100−3500 cm-1. Vibrational motions were experimentally assigned by usingisotopic vibrational shifts. In addition, theoretical calculations were performed to assign those vibrationalbands with good agreement of experimental and theoretical data. Furthermore, the experimental and calculatedresults indicate that the C−O bond length of NTO in the crystal state is longer than that of an isolated moleculein the gas phase because of intermolecular hydrogen bonding.
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