Astrochemical Significance of C2H7NO Isomers: A Computational Perspective on Their Stability and Detectability.

Abstract

Nitrogen- and oxygen-containing molecules play a key role in interstellar chemistry, particularly as precursors to biologically relevant species such as amino acids. Among the C₂H₇NO isomers, 2-aminoethanol is the only one detected in the ISM. This study systematically explores the C₂H₇NO chemical space, identifying eight structural isomers, with 1-aminoethanol as the global minimum and methylaminomethanol, 11.5 kcal/mol higher in energy, as a viable higher-energy species. To assess their astrochemical relevance, we conducted a comprehensive conformational analysis and computed rotational constants to guide future spectroscopic searches. These findings provide critical insights into C₂H₇NO isomers, identifying new candidates for ISM detection and expanding our understanding of nitrogen- and oxygen-containing organic species in space.