Diastereoselective Formation of Trans-HC(O)SH through Hydrogenation of OCS on Interstellar Dust Grains

Abstract

With the presence of evermore complex S-bearing molecules being detected lately, studies of their chemical formation routes need to keep up the pace to rationalize observations, suggest new candidates for detection, and provide input for chemical evolution models. In this paper, we theoretically characterize the hydrogenation channels of OCS on top of amorphous solid water (ASW) as an interstellar dust grain analog in molecular clouds. Our results show that the significant reaction outcome is trans-HC(O)SH, a recently detected prebiotic molecule toward G+0.693. The reaction is diastereoselective, explaining the apparent absence of the cis isomer in astronomical observations. We found that the reaction proceeds through a highly localized radical intermediate (cis-OCSH), which could be essential in the formation of other sulfur-bearing complex organic molecules due to its slow isomerization dynamics on top of ASW.