Molecular structure and vibrational analysis of 2,4,6-trinitrotoluene and 2,4,6-trinitrotoluene-α-d3

Abstract The X-ray structures of 2,4,6-trinitrotoluene and 2,4,6-trinitrotoluene-α- d 3 have been determined at 130 K. The molecular structure and vibrational spectra are calculated by the MNDO-PM3 method, and are in agreement with experimental results. The short intra-and intermolecular hydrogen contacts correlate with the known thermal and ionization degradation pathways of 2,4,6-trinitrotoluene.