Quantum-chemical investigation of the fast intermolecular proton exchange reactions mechanism in paramagnetic systems

Abstract

For a theoretical interpretation of the fast intermolecular proton exchange (IPE) reaction mechanism by ab initio methods of modern quantum chemistry potential energy surface in the oxymethyl – ammonia acid-base free-radical system was investigated. This system an experimental EPR spectroscopic kinetic data for such reactions in the real liquid phase systems was simulated. The role of short lived intermediates as molecular and ionic complex four-center hydrogen bond due to manage the flow of IPE-fast reactions in the acid-base paramagnetic compounds have been established.