Kinetic Study of reactions between Nitrile Oxides, Nitrile sulfides and Triazoles with simple cycloalkynes with DFT method

Document Type : Research Article

Authors

1 Department of Chemistry Faculty of science, East Branch, Islamic Azad University, Tehran, Iran

2 Department of Chemistry, Razi University, Kermanshah, Iran

Abstract

In this study, the reactivity and strain energy effect of the simple cycloalkynes with substituted Nitrile Oxides, Nitrile Sulfides & Triazoles with DFT method will be discussed. The investigation of the structured properties, theoretical thermodynamic and kinetic data, i.e.,the activation free energies , the free energies changes of reaction and rate constants of the reactions in 298 K and effects of Electron-withdrawing and electron-donating groups on interaction of the LUMO with the HOMO o f the dipole and dipolarophile will be presented. The results show decreasing in the the activation free energies by decreasing the ring size and decreasing the strain energy of cycloalkynes. Also the rate constants and the free energies changes in reactions increases as the size of the ring decreases

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