Molecular Packing Prediction and Periodic Calculations on Three Polynitroadamantanes as Potential High Energy Density Compounds
✍ Scribed by Xiao-Juan XU; Wei-Hua ZHU; He-Ming XIAO
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 86 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0256-7660
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✦ Synopsis
The DREIDING force field was chosen to predict the molecular packings for the three polynitroadamantanes (PNAs) with 8-10 -NO 2 among the 7 most possible space groups (P2 1 /c, P-1, P2 1 2 1 2 1 , P2 1 , Pbca, C2/c and Pna2 1 ) using molecular mechanics (MM) method, respectively. Then, ab inito periodic calculations were performed on the three predicted crystals using the DFT-GGA-RPBE method. Density of states (DOS) calculations showed that C-N bond was the trigger bond of PNA during thermolysis; band gaps (ΔE) were used to predict their relative sensitivity. All of these are consistent well with those drawn from bond dissociation energy calculation on gas molecules. Besides, our calculations present that variations of PNAs molecular structures from gas to crystal become smaller with the number of -NO 2 groups increasing.