Bond charge depletion, bond strength and the impact sensitivity of high energetic 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) molecule: A theoretical charge density analysis

A charge density study on 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) energetic molecule has been carried out using density functional (B3P86/6-311G**) method and AIM theory. The bond topological analysis predicts that the bond charges of nitro group attached CNO2 bonds are highly depleted, hence it is the weakest bond in the molecule; whereas in the amino group attached CNH2 bonds, the bond charges are found highly concentrated, confirm that these bonds are much stronger than CNO2 bonds. The isosurface of molecular electrostatic potential exhibit large electronegative regions near the nitro groups. The electrostatic potential at the mid points of CarCar and CNO2 bonds is found highly positive and are the sensitive bonds in the molecule. The relationship between the bond charge depletion and the impact sensitivity reveals the sensitive bonding regions of the molecule.