Table 4 Enhanced strengths (kcal/mol) of the trigger linkages of chemical reaction initiation as compared to their counterparts in gas.

From: Revealing Solid Properties of High-energy-density Molecular Cocrystals from the Cooperation of Hydrogen Bonding and Molecular Polarizability

 

Isolate

BTF

BTF/MATNB

BTF/TNA

BTF/TNAZ

BTF/TNB

BTF/TNT

BTF/CL-20

BTF (N+-O)

−42.09

−45.31(↑)

−46.92(↑)

−46.23(↑)

−43.70(↑)

−45.77(↑)

−45.54(↑)

−45.54(↑)

MATNB (C-NO2)

−101.89

 

−110.17(↑)

     

TNA (C-NO2)

−103.96

  

−106.72(↑)

    

TNAZ (N-NO2)

−99.36

   

−109.71(↑)

   

TNAZ (C-NO2)

−91.77

   

−93.84(↑)

   

TNB (C-NO2)

−97.52

    

−99.82(↑)

  

TNT (C-NO2)

−97.29

     

−100.74(↑)

 

CL-20 (N-NO2)

−102.81

      

−109.94(↑)

h 50%

 

2122

<17.822

<17.822

<12.622

42.222

36.222

—

  1. The trigger linkages are N+-O covalent bonds in the oxofurazan ring of BTF molecule, C-NO2 bonds in nitro compound molecules, and N-NO2 bonds in nitroamine molecules, and they are denoted by red crosses in Fig. 1. The h50% (in cm) of these crystals obtained in the impact tests are as listed for comparison.The trigger linkages are N+-O covalent bonds in the oxofurazan ring of BTF molecule, C-NO2 bonds in nitro compound molecules, and N-NO2 bonds in nitroamine molecules, and they are denoted by red crosses in Fig. 1. The h50% (in cm) of these crystals obtained in the impact tests are as listed for comparison.
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