Document Type: Research Article
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In this study, reactions of the simple cycloalkynes with substituted Nitrile Oxides, by DFT method will be discussed. The investigation of the structural properties, theoretical thermodynamic and kinetic data, i.e.,the activation free energies(G*) , the free energies changes of reaction(DrG) and the rate constants of the reactions (k) in 298 K and effects of Electron-withdrawing and electron-donating groups on interaction of the LUMO with the HOMO orbitals of the dipole and dipolarophile will be presented. The results show increasing in the HOMO-LUMO energy gaps (DE) & DG* also decreasing the DrG & k by increasing the ring size of cycloalkynes.