2010A&A...519A..30L

The hunt for the interstellar complex organic molecules (COMs) supposed to be the building blocks of the molecules at the origin of life is a challenging but very expensive task. It starts with laboratory experiments, associated with theoretical calculations, that give the line frequencies and strengths of the relevant molecules to be identified and finishes with observations at the telescopes. The present study aims to suggest possible guidelines to optimize this hunt. Levering on the minimum energy principle (MEP) presented in a previous study, we discuss the link between thermodynamic stability and detectability of a number of structures in the important families of amides, sugars and aminonitriles. The question of the relative stability of these different species is addressed by means of quantum density functional theory simulations. The hybrid B3LYP formalism was used throughout. All 72 molecules part of this survey were treated on an equal footing. Each structure, fully optimized, was verified to be a stationary point by vibrational analysis. A comprehensive screening of 72 isomers of CH₃NO, C₂H₅NO, C₃H₇NO, C₂H₄O₂, C₃H₆O₃ and C₂H₄N₂ chemical formula has been carried out. We found that formamide, acetamide and propanamide (the first two identified in the Inter-Stellar Medium) are the most stable compounds in their families demonstrating at the same time that the peptide bond >N-C=O at the origin of life is the most stable bond that can be formed. Dihydroxyacetone, whose detection awaits for confirmation, is far from being the most stable isomer of its family while aminoacetonitrile, that has been recently identified, is effectively the most stable species. The MEP appears to be a useful tool for optimizing the hunt for new species by identifying the potentially more abundant isomers of a given chemical formula.