Exploring the Chemical Space of C3H2NO Isomers and Bimolecular Reactions with Hydrogen Cyanide and Formaldehyde: Insights into the Emergence of Life

The emergence of life remains one of the most intriguing scientific questions, and understanding the chemical processes that led to it is essential. Recent discoveries of C3H2NO isomers in the interstellar medium have motivated further exploration of this molecular formula. Here, we use density functional theory to explore the potential energy surface of C3H2NO isomers, including acyclic and cyclic structures, and identify twelve low-lying isomers. We then investigate bimolecular reaction with HCN and H2CO using an artificial force-induced automated search and transition state search for the minimal energy routes. Our results predict the formation of Oxiran- 2-ylazanide and (Z)2-aminoacetaldehyde as the kinetically and thermodynamically controlled products, respectively. These results provide insights into the potential formation of biomarkers such as N-methyleneformamide in the interstellar medium, which have been found in recent years. Our study contributes to prebiotic chemistry and offers a critical step toward understanding the chemical processes that led to the emergence of life in the universe.