Molecular mechanics calculations and computer graphics have been employed to model the interaction between dinitrotoluene (DNT) and nitrocellulose (NC) which has been nitrated at the primary hydroxyl (6-OH) only. The results indicate that individual DNT molecules can interact with NC via hydrogen bonds. The average interaction energy per DNT molecule is approximately 10 kcal mol-1.
|Number of pages||3|
|Publication status||Published - Feb 1989|