Title: Molecular structure and vibrational analysis of 2,4,6-trinitrotoluene and 2,4,6-trinitrotoluene-α-d3
Abstract: Abstract The X-ray structures of 2,4,6-trinitrotoluene and 2,4,6-trinitrotoluene-α-d3 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.
Publication Year: 1989
Publication Date: 1989-01-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 25
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