Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 50-52 |
| Number of pages | 3 |
| Journal | Polymer Communications |
| Volume | 30 |
| Issue number | 2 |
| Publication status | Published - Feb 1989 |
| Externally published | Yes |