DFT study of 1,3-dipolar cycloaddition reaction of 2-(4-azidophenyl) benzo[d]thiazole with acetylene derivatives

摘要

In this study, the 1,3-dipolar cycloaddition reactions of azidophenyl derivatives fused to benzothiazole heterocyclic compound to ?C≡C? bonds of dipolarophiles such as functionalized acetylene derivatives have been investigated and discussed. The energy levels of the reactants, transition states (TS), products, the free energies of reaction (?rG and ?G#), HOMO and LUMO orbital levels, the ΔEHOMO-LUMO, rate constants by using Eyring's equation (k and k′) and structural data have been calculated by DFT-B3LYP/6-31G* method.