SAMOP 2023 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 22: Theoretical and Computational Molecular Physics

MO 22.8: Vortrag

Freitag, 10. März 2023, 13:00–13:15, F142

Kinetic and thermodynamic theory study of sequential reaction of Koop type hydroamination and [3 and 2] Meisenheimer rearrangement — •Morteza Farahani — Department of Physical Chemistry, Islamic Azad university, Malayer Branch, Malayer, Iran Farahanijokar@yahoo.com

Koop Norborne type hydroamination using N-allyl-N-methylhydroxylamine at 120 * and tetrahydrofuran solvent leads to the production of unstable dipolar N-oxide intermediate which turns into a neutral product with higher stability after [3 and 2] Meisenheimer rearrangement. The kinetics and thermodynamics of this sequential reaction have been studied at the computational level of MN15L/aug-cc-pVTZ. The first stage of the reaction is exothermic and non-spontaneous, while the second stage is exothermic and spontaneous. The adverse effects of entropy and high temperature make the rate constant of the first stage, despite the lower activation energy, smaller than the second stage, and the balance is not towards the production of the dipolar N-oxide intermediate.