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

Abstract

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.

Computational Study of the Reactions of Interstellar Molecules: CH2 Reacting with HCNO and HNCO

“…Recently Panda et al [9] investigated in detail many reactions on the singlet energy surface of C2H3NO by a DFT method. They found many HCN + H2CO reaction pathways, but none of them with a barrier smaller than 43 kcal/mol.…”

“…They found many HCN + H2CO reaction pathways, but none of them with a barrier smaller than 43 kcal/mol. For the reaction of H2CO with HNC (another molecule observed in the ISM [90,93]) the lowest reaction energy barrier found was 15 kcal/mol [9], leading to the formation of 1 P5 (shown in Fig. 2).…”

“…Panda, Chiranjibi, Awasthi, and Anoop [9] studied the reaction mechanisms of HCN + H2CO and HNC + H2CO by density functional theory (DFT) methods and coupled cluster (CC) method and found barriers of reactions of 32 to 66 kcal/mol giving oxiran-2-ylazanide and (Z)-imine acetaldehyde as the main products. Several experimental and theoretical studies of reactions of radicals with HCNO have been conducted [10a−10i].…”