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Table 2 Energetics of the reaction with N,C,C-trisubstituted nitrones with aryl methylidenecyclopropane-1,1-dicarboxylates

From: 1,3-Dipolar [3 + 2] cycloaddition reactions of N,C,C-trisubstituted nitrones with ring-acceptor methylenecyclopropanes: a computational study

Substituents Activation energy (kcal/mol) Reaction energy (kcal/mol)
4-isomer 5-isomer 4-isomer 5-isomer
R3=–H, R4=–H +28.9 +16.6 −10.3 −20.9
R3=–OCH3, R4=–CH3 +29.7 +17.6 −10.0 −20.4
R3=–H, R4=–Cl +29.1 +16.2 −10.4 −22.0