Kinetic Study of Reactions between Nitrile Oxides with Simple Cycloalkynes with DFT Method

Document Type : Research Article

Author

Department of Chemistry Faculty of Science, Islamic Azad University, Tehran East Branch, Tehran, I.R. IRAN

Abstract

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(DG*), the free energies changes of reaction(DrG) and rate constants of the reactions (k) in 298 K and effects of Electron-withdrawing and electron-donating groups on the interaction of the LUMO with the HOMO of the dipole and dipolarophile will be presented. The results show an increase in the HOMO-LUMO energy gaps (DE) & DG* also decreasing the DrG & k by increasing the ring size of cycloalkynes.

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References

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Iranian Journal of Chemistry and Chemical Engineering
Volume 38, Issue 5 - Serial Number 97
September and October 2019
Pages 99-110

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