Abstract
Molecular mechanics (MM) method with Compass and Dreiding force fields is used to predict molecular packing for DPO among the 7 most possible space groups ( P2 1/c, P-1, P2 12 12 1, P2 1, Pbca, C2/c, and Pna2 1), respectively. Then, periodic band calculations are performed on the predicted crystals using the DFT-GGA-RPBE method. Obtained density of state (DOS) shows that C O, C NO 2 and N N bonds are possibly the trigger bond during thermolysis. Band gap (Δ E g) equals 1.33 eV, which shows DPO with higher sensitivity. Periodic calculation results are consistent well with that drawn from bond dissociation energy calculations on gas molecule.
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