The emergence of life remains a profoundly intriguing scientific question. Understanding the chemical processes that led to life's inception is vital to unravelling this mystery. Recent discoveries of C 2 H 3 NO isomers in the interstellar medium have stimulated further exploration into their chemistry. In this study, we use density functional theory to probe the potential energy surface of C 2 H 3 NO isomers, resulting in the identification of 33 isomers, with eleven low-lying isomers found to have relative energies below 50 kcal mol −1 . To explore potential reaction pathways, we performed a bimolecular reaction analysis with HCN and H 2 CO using an artificial force-induced approach for the automated search and location of minimum energy paths and transition states. Our results predict Oxiran-2-ylazanide (9) and isocyanomethanol (48) to be the kinetically favored products. Our study serves as a significant contribution to the understanding of prebiotic chemistry and offers a crucial step toward unveiling the chemical processes that might have led to life's emergence in the universe.

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.

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.