Molecular Structure and Vibrational Analysis of 2,4,6-Trinitrotoluene and 2,4,6-Trinitrotoluene-a-d3

摘要

The x-ray structures of 2,4,6-trinitrotoluene and 2,4,6-trinitrotoluene- (a-d3) have been determined at 130K. 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. Reprints. (AW)