One‐carbon unit transfer quantum study of 1,10‐CH⁺‐tetrahydroquinoxaline analog

Abstract

Quantum mechanics is used in this article to study one-carbon unit's transfer from 1,10-tetrahydroquinoxaline analog to methylamine. The computation result shows this reaction can be completed via two paths. Each path experiences two processes of proton transferring and bond rupturing. The structures and energies of all possible stationary points have been calculated by different methods. By analyzing the result, we can find that along the reaction route the proton transfer reaction has the highest energy barrier, which indicates that a general-acid catalysis exists in this reaction.