Theoretical Analysis of the Mechanism of the 1,3-Dipolar Cycloaddition of Benzodiazepine with N-Aryl-C-ethoxycarbonylnitrilimine

Figure 4

Selected optimized geometries of intermediates and TSs computed at B3LYP/6-31G(d) level of theory for DAC of 2,4-dimethyl-3H-1,5-benzodiazepine 1 with N-aryl-C-ethoxycarbonylnitrilimine 2 (hydrogen atoms have been omitted for clarity).