Ab initio Studies of Molozonide Formation in 1,3-Dipolar Cycloaddition Reactions Between C7-C10 Membered Simple Cycloalkynes and O3 AVAT (ARMAN) TAHERPOUR*, HADI SHAFIEE and ELAHE RAJAEIAN

Huisgen’s reaction of alkynes with Ozone (O 3 ), at its first step yielding carboxylic acids functional groups is, undoubtedly, an example of 1,3-dipolar cycloaddition reactions. Cycloadditions of 1,3-dipoles may occur by concerted mechanisms. The energy content in alkynes may be increased further by bending the normally linear triple bond, as in the small cycloalkynes. The strain energy in the cycloalkynes increases as the size of the ring decreases. In this study, the reactivity and strain energy effect of these cycloalkynes with O 3 will be discussed in light of computational studies using ab initio methods (RHF/ 6-31G*//RHF/6-31G* level). The investigation of the structural properties, theoretical thermodynamic and kinetic data i.e. ΔrG, ΔG# and rate constants of the reactions at 298°K will be presented.