Fig. 4: Mechanistic study of HlE on barium hydride catalyst. | Nature Communications

Fig. 4: Mechanistic study of HlE on barium hydride catalyst.

From: Fabrication of atomically dispersed barium hydride catalysts for the synthesis of deuterated alkylarenes

Fig. 4: Mechanistic study of HlE on barium hydride catalyst.

a Top view of the model of the Ba3H6/MgO cluster. b Calculated free energy diagram of the deprotonation/protonation reaction pathway for the HIE at benzylic position of toluene. c Calculated free energy diagram of the nucleophilic aromatic substitution reaction pathway for the HIE at aromatic positions. Numbers in this profile indicate the free energy of each intermediate or transition state. The schematic structural models of selected intermediates and transition states are shown above.

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