Effect of spin catalysis in H2S oxidation: A quantum chemical insight

Reactions of H2S with quinones and a model carbonic cluster, mimicking an active centre on the surface of active carbon have been quantum chemically simulated. Energetic parameters of elementary steps have been computed. An impact of spin state of the system on the reaction pathway has been formulated, demonstrating that the processes studied belong to the realm of spin chemistry. It is shown that the carbon matrix acts as source of spin density and, thus, can itself promote the reaction of sulphidic radicals generation, which are usually spin-forbidden.