DFT study of intermolecular [4 + 2] versus [3 + 2] cycloadditions in the dimerization of 2,4,6-trinitrotoluene (TNT):

Xiao-Fang Chen1, Chun-Yuan Hou, Ke-Li Han

  • 1State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, PR China.

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