Activation of hydroxylamine by single gold atomic anions

Abstract

Hydroxylamine (HA) is a potential component in next-generation monopropellants. In this work, we present a combined anion photoelectron spectroscopic and density functional theory study of the reaction between a single HA molecule and a single gold atomic anion, Au−. This study shows that an Au- anion can activate a HA molecule by inserting into its N–O bond. Our calculations show this reaction to be facilitated by the presence of two minimum energy crossing points (MECP’s), i.e., spin flips, along the reaction pathway.