Solid-State Catalytic Hydrogen/Deuterium Exchange in Mexidol

The reaction between spillover hydrogen (SH) and mexidol upon high-temperature solid state catalytic isotope exchange (HSCIE) is studied experimentally and via DFT B3LYP and MP2 calculations. The distribution of isotopes and the activation energy of the reaction are determined via NMR spectro-scopy and mass spectrometry for samples of the deuterium-labeled mexidol obtained via HSCIE at 50–120°C. The DFT calculated activation energy of hydrogen transfer on the charged alumina cluster HH+(‒Al–O–)3(OH)6 is found to agree with the experimental data. A mechanism is proposed for HSCIE between the adsorbed compound and charged Bronsted acid sites formed on the surface of the support upon exposure to hydrogen spillover.