An ab initio computational study of thiamin synthesis from gaseous reactants of the interstellar medium

A set of chemical reactions is proposed to account for the formation of thiamin derivatives from gaseous reactants that have been identified in the interstellar medium, and may have been relevant to a prebiotic atmosphere. The gaseous mixture consisted of methanimine, acetonitrile, cyanoacetylene, ammonia, acetylene, allylene, hydrogen sulfide, thioformaldehyde, and hydrogen in the presence of water. Most of the reactions appear to be exothermic.The reactions have been shown to be feasible from the overall enthalpy changes in the ZKE approximation at the HF and MP2/6-31G⁎ level.