Study of regioselectivity in the synthesis of substituted 1,2,3-triazole via [3+2] cycloaddition, using density functional theory (DFT) with in-silico evaluation

The theoretical study of the reactivity of the Diels-Alder 1,3-dipolar reaction is a powerful method for the study of the region selectivity of the reaction of the cycloaddition, for this, we use the B3LYP method which is one of the most successful variants of DFT (Density Functional Theory) methods. ), First, we studied the regioselectivity observed experimentally in the 1,3-dipolar cyclization reaction between alkyne and azide. by two methods (calculations of activation barriers and Fukui indices). In our study, we also talked about the effect of substitutions on the global character of the 1,3-dipolar cyclization reaction and the global and local indices of this reaction. Without forgetting the study of the effect of the solvent on the character and local and global reaction indices. These studies clearly show that: The regioselectivity of the 1,3-dipolar cyclization reaction with dipolarophiles can be explained by the nucleophile-electrophile interactions between the electron-rich system (dipole) and the electron-poor system (dipolarophile). The effects of solvents are negligible. This indicates that the regioselectivity of the reaction