Exploring the Chemical Space of C₂H₃NO Isomers and Bimolecular Reactions with Hydrogen Cyanide and Formaldehyde: Insights into the Emergence of Life

Abstract

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.

Comment on amt-2024-94

“…In this study, protocols for determining I-CIMS instrument sensitivity for CH3NCO (MIC) and HOCH2CN (HAN), two stable toxic C2H3NO isomers (Panda et al, 2023), were developed. Calibration of ToF-CIMS and Quad-CIMS instruments for HAN were performed over a range of instrument conditions commonly used in laboratory and field experiments, including: ion molecule reactor (IMR) temperature (10-40°C) and I(H2O) -/Iratios between 0.1 and 1.…”

Calibration of Hydroxyacetonitrile (HOCH2CN) and Methyl isocyanate (CH3NCO) Isomers using I- Chemical Ionization Mass Spectrometry (CIMS)

“…In this study, protocols for determining I-CIMS instrument sensitivity for CH3NCO (MIC) and HOCH2CN (HAN), two stable toxic C2H3NO isomers (Panda et al, 2023), were developed. Calibration of ToF-CIMS and Quad-CIMS instruments for HAN were performed over a range of instrument conditions commonly used in laboratory and field experiments, including: ion molecule reactor (IMR) temperature (10-40°C) and I(H2O) -/Iratios between 0.1 and 1.…”

Potential Prebiotic Pathways in Extraterrestrial Atmosphere: A Computational Exploration of HCN and NH3 Reactions

“…In this context, an important contribution from our group was the investigation of HCN tetramerization through sequential reactions with HCN . Building on this foundation, Panda et al extended the research to include HCHO, examining interactions among HCN, hydrogen isocyanide (HNC), and HCHO. The current study continues this trajectory by incorporating NH 3 , another critical Miller–Urey intermediate, thus further expanding the network of reactions among key prebiotic molecules.…”