Gas-phase synthesis of precursors of interstellar glycine: A computational study of the reactions of acetic acid with hydroxylamine and its ionized and protonated derivatives

Abstract

A computational study of the reactions of hydroxylamine and its ionized and protonated derivatives with acetic acid is provided. The reaction of neutral hydroxylamine with acetic acid, despite being clearly exothermic, involves a very large energy barrier. The reaction of ionized hydroxylamine with acetic acid is also clearly exothermic, but again a significant energy barrier is found (around 24 kcal mol-1 at the CCSD(T) level). The reaction of the most stable protonated isomer of hydroxylamine, NH3OH+, with acetic acid also involves a high barrier (more than 27 kcal mol -1 at the CCSD(T) level). Only the higher energy isomer, NH 2OH+2, leads to a sensibly lower energy barrier (about 2.3 kcal mol-1 at the CCSD(T) level). Nevertheless, an estimate of the reaction coefficient at low temperatures such as those reigning in the interstellar medium gives very low values. Therefore, it seems that precursors of interstellar glycine could not be efficiently produced from the reactions of hydroxylamine-derived ions with acetic acid. © 2012. The American Astronomical Society. All rights reserved..