High-energetic and low-sensitive 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) crystal: first principles investigation and Hirshfeld surface analysis

Abstract

First principles investigation and Hirshfeld surface analysis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) crystals have been carried out. The geometrical and electronic structures of TATB molecules in the crystal and gas phases were compared. The Hirshfeld surface analysis of the TATB crystal structure shows that the intermolecular H⋯O interactions make important contributions in stabilizing the TATB crystal, while other intermolecular H⋯N and H⋯C interactions, O⋯O, N⋯O, C⋯O, and C⋯N close contacts also make contributions. QTAIM analyses of the intermolecular interactions in the molecular pairs confirm the presence of these intermolecular interactions based on Hirshfeld surface analyses, indicating that these intermolecular interactions play important roles in the crystal. The reason why the TATB crystal adopts a high energy conformer in which the NO₂ and NH₂ groups are coplanar with the benzene ring is elaborated. The cooperativity between hydrogen bonding and π⋯π interactions in the TATB crystal is verified and illustrated.