Explosives properties of high energetic trinitrophenyl nitramide molecules: A DFT and AIM analysis

The high level density functional theory, B3LYP, was proposed for the derivatives of energetic molecule Trinitrophenyl Nitramide [TNPN]: MTNPN, ETNPN and NETNPN respectively, in order to understand its explosive characteristics. The geometrical analysis has been studied from both the polarized, 6-311G⁷ and augmented, aug-cc-pVDZ basis sets, and found consistency between the structural parameters. The bond strength of each molecule has been characterized from Bader’s AIM analysis, thereby correlating the bond topological properties with the impact sensitivity, which predicts that CNO₂ bonds were the weakest and found more sensitive among the rest of the bonds in all three molecules. The impact sensitivity of the molecules was measured in terms of ΔE_LUMO-HOMO, OB₁₀₀, Q_NO2, h₅₀% and V_mid, revealed the high sensitive nature of NETNPN toward the external shock. The reaction surface of all the three molecules has been located from the isosurface of electrostatic potential.