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

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.

Keywords

• substituted nitrile oxide
• homo-lumo gap
• dft-b3lyp molecular orbital calculations
• cycloalkyne