Theoretical Study of 1,3-Diolar Cycloaddition Reaction Between

The energy content in alkynes may be increased further by bending the normally linear triple bond, as in the small cycloalkynes. Cycloadditions of 1,3-dipoles may occur by concerted Huisgen mechanisms. Isothiazole is a member of a class of compounds known as azoles. In contrast to the isomeric thiazole, the two heteroatoms are in adjacent positions. The ring structure of isothiazole is incorporated into larger compounds with biological activity such as the pharmaceutical medicines. 1,3-Dipolar cycloaddition, also known as the Huisgen reaction, is the reaction belonging to the larger class of cycloaddition between a 1,3-dipole and dipolarophile to form a five membered ring. the reactivity and strain energy effect of cyclodecyne with methyl thiocyanate will be discussed in light of computational studies using B3LYP/6-31G* method. The investigation of the structural properties, theoretical thermodynamic, kinetic data and rate constants of the reactions will be presented and discussed.

Keywords:“Cyclodecyne”, “B3LYP method”, “Molecular modeling”