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

Figure 1

The lowest lying isomers (4-trans and 4-cis) on the total PES of the bis-cycloaddition. (a) 4-Trans (0.00 kcal/mol), (b) 4-cis (12.00 kcal/mol), (c) 4-Trans, and (d) 4-cis.

(a)

(b)

(c)

(d)