High-energetic and low-sensitive 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) crystal: first principles investigation and Hirshfeld surface analysis
Yingzhe Liu, Tao Yu, Weipeng Lai, Yiding Ma, Zhongxue Ge, Fangling Yang, Peng‐Yu Liang, Yu Long, Panpan Zhou, Zhaoyong Yang
Abstract
The N–H⋯O hydrogen bonding between neighboring TATB molecules within a planar layer cooperates with π⋯π interaction between two adjacent molecules from two adjacent layers in the TATB crystal.
Topics & Concepts
TATBChemistryHydrogen bondMoleculePlanarCrystal (programming language)CrystallographyCrystal structureOrganic chemistryExplosive materialComputer graphics (images)Programming languageComputer scienceDetonationEnergetic Materials and CombustionCrystallography and molecular interactionsLuminescence and Fluorescent Materials