Investigation of Correlation between Impact Sensitivities and Nitro Group Charges in Nitro Compounds

摘要

A new method of calculating the Mulliken net charges of the nitro group, Q_(NO_2), to assess impact sensitivities for nitro compounds is established. All calculations including optimizations and Mulliken population and frequency analyses are performed by density functional theory (DFT) and the general gradient approximation (GGA) method in Acceryls' code Dmol~3 with the Beck-LYP hybrid functional and the DNP basis set. As a result, the charges on nitro group can be regarded as a structural parameter to estimate the impact sensitivity on the bond strength, oxygen balance, and molecular electrostatic potential. The compound with more -Q_(NO_2) will be insensitive and gives a large value of impact sensitivity H_(50). This method considering the molecular structure is applicable for almost all nitro compounds when the C-NO_2, N-NO_2, or O-NO_2 bond is the weakest in the molecule. According to the results in this paper, the compounds with -O_(NO_2) > 0.23e show H_(50) ≤ 0.4 m.