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. 2019 May 16;4(5):8614–8625. doi: 10.1021/acsomega.9b00648

Figure 1.

Figure 1

Crystal structures of the energetic polymorphic crystals TNB,32 HNB,33 TNT,34 and RDX.35−38 The form, Cambridge Structural Database (CSD) reference code, determination conditions (at ambient pressure unless stated otherwise), density, and NO2 torsion angles (deg) are given below each crystal structure. These were obtained from their experimental Cambridge Structural Database39−41 entries and visual representations of the structures constructed using CCDC Mercury 3.6.42,43 The iterated stockholder atom (ISA) atomic charges for the optimized structures, computed at the PBE0/aug-cc-pVTZ level, are given in parentheses in red or blue for positively or negatively charge nuclei, respectively. The NO2 torsion angles for the optimized molecules are given below the structural diagrams.