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

Table 2

Relative energies^a (ΔE) for DC reactions of reagents R1 and dipole D1 at B3LYP/6-31G(d).

Approach 1		Approach 2
	ΔE (kcal/mol)		ΔE (kcal/mol)
R1-D1	0.00	P1-D1	0.00
R1-D1-TS1	3.00	P1-D1-TS1	2.00
R1-D1-Int1	−13.50	P1-D1-Int2	−31.00
R1-D1-TS2	−13.10	P1-D1-TS2	−30.60
P1	−40.20	P2	−56.30

^aCalculated according to R1 whose E is −796,88897 ua and to P1-D1 whose E is -1290,24796 ua at B3LYP/6-31G(d).