On the other hand, it has been demonstrated that the solvation does not affect the sigmatropic pathways of Banert cascade reaction, therefore the remaining steps of the reaction were calculated without explicit solvent molecules. For both pathways, the allenyl azides 2x and 3x cyclize via TS2-4x and TS3-5x to give triazafulvene intermediates 4x and 6x, respectively. Finally, the triazafulvenes 4x and 5x could be trapped by nucleophilic solvents to generate the corresponding NH-1,2,3-triazoles, 6x and 7x. In Table , the calculated energy barrier for TS1-2a, indicate the methyl substituent, an electron donating group, slightly favour the [3,3]-sigmatropic rearrangement in comparison to the unsubstituted aromatic ring (TS 1-2 b), which is in agreement with previous results. The fluorine atom is weak deactivating group, and its effects upon the activation energy with regard to the nonsubstituted analogous (TS1-2b) was negligible. G # for TS1-2d was slightly higher than for TS1-2b, but shifting to electron withdrawing substituents produced a noticeable increment (1.0, 2.0, and 2.6 kcal/mol for TS1-2e,f, TS1-2g and TS1-2h respectively). For the primary azide, the TS1-2i