Density functional theory-calculated properties and oxygen balance of PETN derivatives.
| Material | Δ°Hf (kJ mol−1) | Q (kJ mol−1) | Oxygen balance (%) | C v a (J mol−1 K−1) |
|---|---|---|---|---|
| PETriN-Cl | −385 | 1248 | −21 | 259 |
| PEDN-Cl2 | −357 | 885 | −28.7 | 224 |
| PEMN-Cl3 | −314 | 663 | −34.5 | 188 |
| PETriN-Br | −335 | 1241 | −21.6 | 260 |
| PEDN-Br2 | −258 | 872 | −32.0 | 227 |
| PEMN-Br3 | −168 | 601 | −41.4 | 192 |
| PETriN-I | −276 | 1244 | −24.9 | 262 |
| PEDN-I2 | −140 | 864 | −42.8 | 230 |
| PEMN-I3 | 8 | 588 | −64.7 | 198 |
| PETriN-Me | −385 | 1352 | −50.5 | 268 |
| PEDN-Me2 | −324 | 1150 | −108.1 | 242 |
| PEMN-Me3 | −252 | 485 | −196.4 | 216 |
| PETriN-OH | −520 | 1288 | −26.6 | 263 |
| PEDN-OH2 | −561 | 977 | −49.56 | 232 |
| PEMN-OH3 | −620 | 787 | −83.95 | 202 |
| PETN | −444 | 1872 | −10.1 | 294 |
a
Calculated at the B3LYP/6-31+G(d,p) level and iodine atoms are calculated at the def2svp level.68,69