Packing structures and periodic band calculations on DPO (2,5-dipicryl-1,3,4-oxadiazole).
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(1)2(1)2(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, CN-O(2) and N-N bonds are possibly the trigger bond during thermolysis. Band gap (DeltaE(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.
Department of Chemistry, Computation Institute for Molecules and Materials, Nanjing University of Science and Technology, Nanjing 210094, China.
Gui-xiang
GX
Wang
Chun-hong
CH
Shi
Xue-dong
XD
Gong
Wei-hua
WH
Zhu
He-ming
HM
Xiao
D003460:Crystallization; D053834:Explosive Agents / Q000737:chemistry*; D010069:Oxadiazoles / Q000737:chemistry*; D013816:Thermodynamics; D014301:Trinitrobenzenes / Q000737:chemistry*
C558659:2,5-dipicryl-1,3,4-oxadiazole; D053834:Explosive Agents; D010069:Oxadiazoles; D014301:Trinitrobenzenes