The 1,3-dipolar cycloaddition of the aryl azide and some its of derivatives with cinnamic
acid was studied theoretically using different methods of Density Functional Theory
(DFT): B3LYP, B3PW91, MPW1PBE, MPW1PW91 and M062X with the basic set 6-
3
1g(d). Most of the used levels of theories provide closed results qualitatively, and the
results of the level of theory M062X / 6-31g (d) show that these reactions in the gas state
carried out spontaneously to form several stable energy products; the products P1 and P2
are most stable, but all the reactions are very slow and one of the products P1 is more
spontaneous than P2 , but the formation reaction of P2 is faster.
On the other hand, when these reactions were studied with different solvents, it is found
that solvents to have no actual effects on the rates of these reactions.
