Tautomerism in Nitroaromatic Compounds

Trinitrotoluene (TNT), Picric Acid (PA), Triaminotrinitrobenzene (TATB), hexanitrostilbene (HNS), 2,4,6-(trinitrophenyl)methynitramine (Tetryl), 1,3,7,9-6H-benzotriazolo[2,l-a]benzotriazol-5-ium (TACOT) and their higher order nitro derivatives, are important nitroaromatic explosives. One of the competing initial steps in the detonation of these nitroaromatics has been shown to involve 

Nitro s ac/-nitro tautomerisation energies of nitroaromatic compounds (in kcal/mol) at B3LYP/6-31G.  

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