Title: A Theoretical Investigation of OH• + H2CCNH Reactivity: Interstellar Insights into Glycolonitrile Formation
Authors: IOP Science home The Astrophysical Journal The following article is Open access A Theoretical Investigation of OH• + H2CCNH Reactivity: Interstellar Insights into Glycolonitrile Formation
Date: 2025-10-31
Working Group: 5
Grant Period: 4
Grant Period Goal (number): 8
Covered deliverables from the MoU (number): 5.5.3, 5.6.3
Countries involved: Italy
Number of female/young/ITC coauthors: 3/3/0
Is the publication open access?: Yes
Is the publication co-lead by a YRI?: Yes
Abstract: Abstract
Glycolonitrile (HOCH
2
CN) has been a molecule of long-standing interest in astrochemistry. While its production on interstellar icy grains has been explored theoretically and experimentally, little is known about its gas-phase formation. In this work, we investigate the reaction mechanism of OH
•
+ H
2
CCNH (ketenimine). We examine different orientations of OH
•
relative to H
2
CCNH, and report three chemically distinct reaction channels for the radical addition of OH
•
along the heavy atom chain of ketenimine (either at the C(1) carbon, C(2) carbon, or N). Contrary to reported literature, our calculations reveal that several different routes to
gauche
– and
trans
-glycolonitrile are possible, and that formation proceeds in a step-wise fashion through H-atom beta-scission. With energetics evaluated using the HEAT-like protocol, a sub-kilocalorie-per-mole accuracy is expected. Therefore, rate constants (incorporating anharmonic effects) yield important insights into the molecular evolution of the title reaction and the overall fate of glycolonitrile under interstellar conditions.
