Formation of the glycine isomer glycolamide (NH$_2$C(O)CH$_2$OH) on the surfaces of interstellar ice grains: Insights from atomistic simulations

Abstract: Syn-glycolamide, a glycine isomer, has recently been detected in the G+0.693-0.027 molecular cloud. Investigations on its formation in the interstellar medium could offer insights into synthetic routes leading to glycine in prebiotic environments. Quantum chemical simulations on glycolamide (NH$_2$C(O)CH$_2$OH) formation on interstellar ice mantles, mimicked by a water ice cluster model, are presented. Glycolamide synthesis has been here modeled considering a stepwise process: the coupling between formaldehyde (H$_2$CO) and the radical of formamide (NH$_2$CO$^{\bullet}$) occurs first, forming the glycolamide precursor NH$_2$C(O)CH$_2$O$^{\bullet}$, which is then hydrogenated to give anti-glycolamide. We hypothesize that anti-to-syn interconversion will occur in conjunction with glycolamide desorption from the ice surface. The reaction barrier for NH$_2$C(O)CH$_2$O$^{\bullet}$ formation varies from 9 to 26 kJ mol$^{-1}$, depending on surface binding sites. Kinetic studies indicate that this reaction step is feasible in environments with a $T > 35~\text{K}$, until desorption of the reactants. The hydrogenation step leading to anti-glycolamide presents almost no energy barrier due to the easy H atom diffusion towards the NH$_2$C(O)CH$_2$O$^{\bullet}$ intermediate. However, it competes with the extraction of an H atom from the formyl group of NH$_2$C(O)CH$_2$O$^{\bullet}$, which leads to formyl formamide, NH$_2$C(O)CHO, and H$_2$. Nonetheless, according to our results, anti-glycolamide formation is predicted to be the most favored reactive channel.