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

• Published in: Computational and theoretical chemistry 2011-08, Vol.967 (2), p.250-256
• Main Authors: David Stephen, A., Srinivasan, P., Kumaradhas, P.
• Format: Article
• Language: English
• Subjects: Bond charge depletion; Charge density analysis; Impact sensitivity; Molecular electrostatic potential; Quantum chemical calculation
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2011.04.026

Showing the relationship between Laplacian of electron density ∇ 2ρ bcp(r) and impact sensitivity V mid of all bonds of the TATB molecule. 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 C NO 2 bonds are highly depleted, hence it is the weakest bond in the molecule; whereas in the amino group attached C NH 2 bonds, the bond charges are found highly concentrated, confirm that these bonds are much stronger than C NO 2 bonds. The isosurface of molecular electrostatic potential exhibit large electronegative regions near the nitro groups. The electrostatic potential at the mid points of C ar C ar and C NO 2 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.